2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen

C85H111F5N20O8 — CID 158326816

IUPAC2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCC(F)(F)Oc1ccccc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(CO)cc2)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(OC(F)(F)F)cc2)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(OC3CCCC3)cc2)ncc1C#N.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H31N5O2.C21H25F2N5O2.C20H22F3N5O2.C20H25N5O2.4H2/c1-24(2)20(13-21(24)30)28-22-17(14-25)15-27-23(29-22)26-12-11-16-7-9-19(10-8-16)31-18-5-3-4-6-18;1-20(2)16(10-17(20)29)27-18-14(11-24)12-26-19(28-18)25-9-8-13-6-4-5-7-15(13)30-21(3,22)23;1-19(2)15(9-16(19)29)27-17-13(10-24)11-26-18(28-17)25-8-7-12-3-5-14(6-4-12)30-20(21,22)23;1-20(2)16(9-17(20)27)24-18-15(10-21)11-23-19(25-18)22-8-7-13-3-5-14(12-26)6-4-13;;;;/h7-10,15,18,20-21,30H,3-6,11-13H2,1-2H3,(H2,26,27,28,29);4-7,12,16-17,29H,8-10H2,1-3H3,(H2,25,26,27,28);3-6,11,15-16,29H,7-9H2,1-2H3,(H2,25,26,27,28);3-6,11,16-17,26-27H,7-9,12H2,1-2H3,(H2,22,23,24,25);4*1H/t20-,21+;16-,17+;15-,16+;16-,17+;;;;/m1111..../s1
InChIKeyGPMXTRVTQXQKMP-FPWTVHJQSA-N
MW1635.94 g/mol
LogP13.98
Rot. Bonds30

About 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen

2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen (PubChem CID 158326816) has the molecular formula C85H111F5N20O8 and a molecular weight of 1635.94 g/mol. Its IUPAC name is 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
PubChem CID158326816
Molecular FormulaC85H111F5N20O8
Molecular Weight1635.94 g/mol
Exact Mass1634.88
IUPAC Name2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCC(F)(F)Oc1ccccc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(CO)cc2)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(OC(F)(F)F)cc2)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(OC3CCCC3)cc2)ncc1C#N.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H31N5O2.C21H25F2N5O2.C20H22F3N5O2.C20H25N5O2.4H2/c1-24(2)20(13-21(24)30)28-22-17(14-25)15-27-23(29-22)26-12-11-16-7-9-19(10-8-16)31-18-5-3-4-6-18;1-20(2)16(10-17(20)29)27-18-14(11-24)12-26-19(28-18)25-9-8-13-6-4-5-7-15(13)30-21(3,22)23;1-19(2)15(9-16(19)29)27-17-13(10-24)11-26-18(28-17)25-8-7-12-3-5-14(6-4-12)30-20(21,22)23;1-20(2)16(9-17(20)27)24-18-15(10-21)11-23-19(25-18)22-8-7-13-3-5-14(12-26)6-4-13;;;;/h7-10,15,18,20-21,30H,3-6,11-13H2,1-2H3,(H2,26,27,28,29);4-7,12,16-17,29H,8-10H2,1-3H3,(H2,25,26,27,28);3-6,11,15-16,29H,7-9H2,1-2H3,(H2,25,26,27,28);3-6,11,16-17,26-27H,7-9,12H2,1-2H3,(H2,22,23,24,25);4*1H/t20-,21+;16-,17+;15-,16+;16-,17+;;;;/m1111..../s1
InChIKeyGPMXTRVTQXQKMP-FPWTVHJQSA-N
XLogP13.98
TPSA423.36 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.94
LogP ≤ 513.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen with MolForge

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Related Compounds

4-[[(1R,4S)-4-[4-[1-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]-2-hydroxypropan-2-yl]phenoxy]-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 126504099
cis-(1S,4R)-2-[2-[4-[5-[[[4-[(4-hydroxy-4-methylcyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrimidin-4-yl]oxyphenyl]ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 131992213
4-[(4-Hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile
CID 131992263
2-[(2-fluoro-4-methylphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(4-methyl-4H-triazol-3-ium-3-yl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 157050988
cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane
CID 157230705
4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol
CID 157278549
cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 157309465
cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
CID 157415405
4-[(4-hydroxycyclohexyl)amino]-2-[(2-phenoxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 157507444
2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 157527005
2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[(2-hydroxy-2-phenylpropyl)amino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 157606973
2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;[(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 158261704

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The IUPAC name of 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen (CID 158326816) is 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen.
What is the SMILES notation for 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The canonical SMILES for 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen is CC(F)(F)Oc1ccccc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(CO)cc2)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(OC(F)(F)F)cc2)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(OC3CCCC3)cc2)ncc1C#N.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The InChIKey is GPMXTRVTQXQKMP-FPWTVHJQSA-N. The full InChI is InChI=1S/C24H31N5O2.C21H25F2N5O2.C20H22F3N5O2.C20H25N5O2.4H2/c1-24(2)20(13-21(24)30)28-22-17(14-25)15-27-23(29-22)26-12-11-16-7-9-19(10-8-16)31-18-5-3-4-6-18;1-20(2)16(10-17(20)29)27-18-14(11-24)12-26-19(28-18)25-9-8-13-6-4-5-7-15(13)30-21(3,22)23;1-19(2)15(9-16(19)29)27-17-13(10-24)11-26-18(28-17)25-8-7-12-3-5-14(6-4-12)30-20(21,22)23;1-20(2)16(9-17(20)27)24-18-15(10-21)11-23-19(25-18)22-8-7-13-3-5-14(12-26)6-4-13;;;;/h7-10,15,18,20-21,30H,3-6,11-13H2,1-2H3,(H2,26,27,28,29);4-7,12,16-17,29H,8-10H2,1-3H3,(H2,25,26,27,28);3-6,11,15-16,29H,7-9H2,1-2H3,(H2,25,26,27,28);3-6,11,16-17,26-27H,7-9,12H2,1-2H3,(H2,22,23,24,25);4*1H/t20-,21+;16-,17+;15-,16+;16-,17+;;;;/m1111..../s1.
What are the key properties of 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen has a molecular weight of 1635.94 g/mol, XLogP of 13.98, 30 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclopentyloxyphenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-[2-(1,1-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen is sourced from PubChem (CID 158326816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).