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

C30H41N7O2 — CID 58324837

IUPAC4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,26?,30?
InChIKeyCHOCAUUGMQQWGB-BRJZCUKVSA-N
MW531.71 g/mol
LogP4.11
Rot. Bonds10

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

4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324837) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324837
Molecular FormulaC30H41N7O2
Molecular Weight531.71 g/mol
Exact Mass531.33
IUPAC Name4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,26?,30?
InChIKeyCHOCAUUGMQQWGB-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 58324837) is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is COc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O)CC2)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is CHOCAUUGMQQWGB-BRJZCUKVSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,26?,30?.
What are the key properties of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-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-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).