2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C29H38ClN7 — CID 58324937

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCNCC1)[C@@H](C3)C2
InChIInChI=1S/C29H38ClN7/c30-25-4-2-1-3-21(25)16-34-28-35-17-24(14-31)27(37-28)36-18-29-11-20-9-22(12-29)26(23(10-20)13-29)33-15-19-5-7-32-8-6-19/h1-4,17,19-20,22-23,26,32-33H,5-13,15-16,18H2,(H2,34,35,36,37)/t20?,22-,23+,26?,29?
InChIKeyHWSLWICABRVNEI-PJHJMXOLSA-N
MW520.13 g/mol
LogP4.81
Rot. Bonds9

About 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324937) has the molecular formula C29H38ClN7 and a molecular weight of 520.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324937
Molecular FormulaC29H38ClN7
Molecular Weight520.13 g/mol
Exact Mass519.29
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCNCC1)[C@@H](C3)C2
InChIInChI=1S/C29H38ClN7/c30-25-4-2-1-3-21(25)16-34-28-35-17-24(14-31)27(37-28)36-18-29-11-20-9-22(12-29)26(23(10-20)13-29)33-15-19-5-7-32-8-6-19/h1-4,17,19-20,22-23,26,32-33H,5-13,15-16,18H2,(H2,34,35,36,37)/t20?,22-,23+,26?,29?
InChIKeyHWSLWICABRVNEI-PJHJMXOLSA-N
XLogP4.81
TPSA97.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.13
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325207
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-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325287
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)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324771
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324837
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325295
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760767
4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
CID 58325080
2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
CID 58324828
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58324937) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCNCC1)[C@@H](C3)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is HWSLWICABRVNEI-PJHJMXOLSA-N. The full InChI is InChI=1S/C29H38ClN7/c30-25-4-2-1-3-21(25)16-34-28-35-17-24(14-31)27(37-28)36-18-29-11-20-9-22(12-29)26(23(10-20)13-29)33-15-19-5-7-32-8-6-19/h1-4,17,19-20,22-23,26,32-33H,5-13,15-16,18H2,(H2,34,35,36,37)/t20?,22-,23+,26?,29?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 520.13 g/mol, XLogP of 4.81, 9 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-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).