2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C35H46ClF2N7 — CID 58325287

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCC(NC4CCC(F)(F)CC4)CC1)[C@@H](C3)C2
InChIInChI=1S/C35H46ClF2N7/c36-30-4-2-1-3-23(30)19-40-33-41-20-26(18-39)32(45-33)42-21-34-15-22-13-24(16-34)31(25(14-22)17-34)44-28-7-5-27(6-8-28)43-29-9-11-35(37,38)12-10-29/h1-4,20,22,24-25,27-29,31,43-44H,5-17,19,21H2,(H2,40,41,42,45)/t22?,24-,25+,27?,28?,31?,34?
InChIKeyDVZBCHNXBMNZRQ-YUMYPZPLSA-N
MW638.25 g/mol
LogP7.29
Rot. Bonds10

About 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325287) has the molecular formula C35H46ClF2N7 and a molecular weight of 638.25 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325287
Molecular FormulaC35H46ClF2N7
Molecular Weight638.25 g/mol
Exact Mass637.35
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCC(NC4CCC(F)(F)CC4)CC1)[C@@H](C3)C2
InChIInChI=1S/C35H46ClF2N7/c36-30-4-2-1-3-23(30)19-40-33-41-20-26(18-39)32(45-33)42-21-34-15-22-13-24(16-34)31(25(14-22)17-34)44-28-7-5-27(6-8-28)43-29-9-11-35(37,38)12-10-29/h1-4,20,22,24-25,27-29,31,43-44H,5-17,19,21H2,(H2,40,41,42,45)/t22?,24-,25+,27?,28?,31?,34?
InChIKeyDVZBCHNXBMNZRQ-YUMYPZPLSA-N
XLogP7.29
TPSA97.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.25
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325295
4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
CID 88940265
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324937
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325207
4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324739
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324841
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325330
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325375
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
CID 143949309
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
CID 58324726

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58325287) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCC(NC4CCC(F)(F)CC4)CC1)[C@@H](C3)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is DVZBCHNXBMNZRQ-YUMYPZPLSA-N. The full InChI is InChI=1S/C35H46ClF2N7/c36-30-4-2-1-3-23(30)19-40-33-41-20-26(18-39)32(45-33)42-21-34-15-22-13-24(16-34)31(25(14-22)17-34)44-28-7-5-27(6-8-28)43-29-9-11-35(37,38)12-10-29/h1-4,20,22,24-25,27-29,31,43-44H,5-17,19,21H2,(H2,40,41,42,45)/t22?,24-,25+,27?,28?,31?,34?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 638.25 g/mol, XLogP of 7.29, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).