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

C78H88F13N21O6 — CID 158261704

IUPAC2-[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
SMILESCC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N[C@@H]2C[C@@H](O)C2(C)C)n1.CC(F)(F)c1ccncc1CCc1ncc(C#N)c(NC2CC(O)C2)n1.CC1(C)[C@H](CO)C[C@@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C#N
InChIInChI=1S/C20H22F6N4O.C20H23F3N6O2.C20H24F2N6O2.C18H19F2N5O/c1-18(2)12(10-31)7-15(18)29-16-14(20(24,25)26)9-28-17(30-16)27-8-11-5-3-4-6-13(11)19(21,22)23;1-19(2)14(8-15(19)30)28-16-13(9-24)11-27-18(29-16)26-10-12-4-3-6-25-17(12)31-7-5-20(21,22)23;1-19(2)14(7-15(19)29)27-16-13(8-23)10-26-18(28-16)25-9-12-5-4-6-24-17(12)30-11-20(3,21)22;1-18(19,20)15-4-5-22-9-11(15)2-3-16-23-10-12(8-21)17(25-16)24-13-6-14(26)7-13/h3-6,9,12,15,31H,7-8,10H2,1-2H3,(H2,27,28,29,30);3-4,6,11,14-15,30H,5,7-8,10H2,1-2H3,(H2,26,27,28,29);4-6,10,14-15,29H,7,9,11H2,1-3H3,(H2,25,26,27,28);4-5,9-10,13-14,26H,2-3,6-7H2,1H3,(H,23,24,25)/t12-,15-;14-,15+;14-,15-;/m001./s1
InChIKeyGHYHEJPJGOHCAN-YXMBGNELSA-N
MW1662.68 g/mol
LogP13.74
Rot. Bonds28

About 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

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 (PubChem CID 158261704) has the molecular formula C78H88F13N21O6 and a molecular weight of 1662.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158261704
Molecular FormulaC78H88F13N21O6
Molecular Weight1662.68 g/mol
Exact Mass1661.70
IUPAC Name2-[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
SMILESCC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N[C@@H]2C[C@@H](O)C2(C)C)n1.CC(F)(F)c1ccncc1CCc1ncc(C#N)c(NC2CC(O)C2)n1.CC1(C)[C@H](CO)C[C@@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C#N
InChIInChI=1S/C20H22F6N4O.C20H23F3N6O2.C20H24F2N6O2.C18H19F2N5O/c1-18(2)12(10-31)7-15(18)29-16-14(20(24,25)26)9-28-17(30-16)27-8-11-5-3-4-6-13(11)19(21,22)23;1-19(2)14(8-15(19)30)28-16-13(9-24)11-27-18(29-16)26-10-12-4-3-6-25-17(12)31-7-5-20(21,22)23;1-19(2)14(7-15(19)29)27-16-13(8-23)10-26-18(28-16)25-9-12-5-4-6-24-17(12)30-11-20(3,21)22;1-18(19,20)15-4-5-22-9-11(15)2-3-16-23-10-12(8-21)17(25-16)24-13-6-14(26)7-13/h3-6,9,12,15,31H,7-8,10H2,1-2H3,(H2,27,28,29,30);3-4,6,11,14-15,30H,5,7-8,10H2,1-2H3,(H2,26,27,28,29);4-6,10,14-15,29H,7,9,11H2,1-3H3,(H2,25,26,27,28);4-5,9-10,13-14,26H,2-3,6-7H2,1H3,(H,23,24,25)/t12-,15-;14-,15+;14-,15-;/m001./s1
InChIKeyGHYHEJPJGOHCAN-YXMBGNELSA-N
XLogP13.74
TPSA396.75 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.68
LogP ≤ 513.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Analyze 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 with MolForge

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Related Compounds

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 124118424
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 124118425
2-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 124118428
2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 124118431
2-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 124118441
2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 124118456
4-[[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 124118464
2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 124118477
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 124118479
2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 124118481
4-[[(1S,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 124118488
2-[[2-(2,2-Difluoropropoxy)-3-pyridinyl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 124118493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N[C@@H]2C[C@@H](O)C2(C)C)n1.CC(F)(F)c1ccncc1CCc1ncc(C#N)c(NC2CC(O)C2)n1.CC1(C)[C@H](CO)C[C@@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C#N.
What is the InChIKey of 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?
The InChIKey is GHYHEJPJGOHCAN-YXMBGNELSA-N. The full InChI is InChI=1S/C20H22F6N4O.C20H23F3N6O2.C20H24F2N6O2.C18H19F2N5O/c1-18(2)12(10-31)7-15(18)29-16-14(20(24,25)26)9-28-17(30-16)27-8-11-5-3-4-6-13(11)19(21,22)23;1-19(2)14(8-15(19)30)28-16-13(9-24)11-27-18(29-16)26-10-12-4-3-6-25-17(12)31-7-5-20(21,22)23;1-19(2)14(7-15(19)29)27-16-13(8-23)10-26-18(28-16)25-9-12-5-4-6-24-17(12)30-11-20(3,21)22;1-18(19,20)15-4-5-22-9-11(15)2-3-16-23-10-12(8-21)17(25-16)24-13-6-14(26)7-13/h3-6,9,12,15,31H,7-8,10H2,1-2H3,(H2,27,28,29,30);3-4,6,11,14-15,30H,5,7-8,10H2,1-2H3,(H2,26,27,28,29);4-6,10,14-15,29H,7,9,11H2,1-3H3,(H2,25,26,27,28);4-5,9-10,13-14,26H,2-3,6-7H2,1H3,(H,23,24,25)/t12-,15-;14-,15+;14-,15-;/m001./s1.
What are the key properties of 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?
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 has a molecular weight of 1662.68 g/mol, XLogP of 13.74, 28 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158261704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).