4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

C30H41N7O2 — CID 58324739

IUPAC4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(CO)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)15-33-29-34-16-24(14-31)27(37-29)35-18-30-11-20-9-22(12-30)26(23(10-20)13-30)36-25-6-4-19(17-38)5-7-25/h2-3,8,16,19-20,22-23,25-26,36,38H,4-7,9-13,15,17-18H2,1H3,(H2,33,34,35,37)/t19?,20?,22-,23+,25?,26?,30?
InChIKeyNJKFWSJKUQJNLY-BRJZCUKVSA-N
MW531.71 g/mol
LogP4.11
Rot. Bonds10

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

4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324739) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324739
Molecular FormulaC30H41N7O2
Molecular Weight531.71 g/mol
Exact Mass531.33
IUPAC Name4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(CO)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)15-33-29-34-16-24(14-31)27(37-29)35-18-30-11-20-9-22(12-30)26(23(10-20)13-30)36-25-6-4-19(17-38)5-7-25/h2-3,8,16,19-20,22-23,25-26,36,38H,4-7,9-13,15,17-18H2,1H3,(H2,33,34,35,37)/t19?,20?,22-,23+,25?,26?,30?
InChIKeyNJKFWSJKUQJNLY-BRJZCUKVSA-N
XLogP4.11
TPSA128.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.71
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324837
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325375
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324757
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325287
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760767
4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
CID 88940265
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
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
CID 58324833
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325207
4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324956
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325295
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324881

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 58324739) is 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is COc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(CO)CC2)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is NJKFWSJKUQJNLY-BRJZCUKVSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)15-33-29-34-16-24(14-31)27(37-29)35-18-30-11-20-9-22(12-30)26(23(10-20)13-30)36-25-6-4-19(17-38)5-7-25/h2-3,8,16,19-20,22-23,25-26,36,38H,4-7,9-13,15,17-18H2,1H3,(H2,33,34,35,37)/t19?,20?,22-,23+,25?,26?,30?.
What are the key properties of 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 531.71 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).