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

C29H39N7O2 — CID 58325375

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

4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325375) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 58325375
• Molecular Formula: C29H39N7O2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.32
• IUPAC Name: 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
• SMILES: COc1ccncc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(O)CC2)[C@@H](C4)C3)n1
• InChI: InChI=1S/C29H39N7O2/c1-38-25-6-7-31-14-22(25)16-33-28-32-15-21(13-30)27(36-28)34-17-29-10-18-8-19(11-29)26(20(9-18)12-29)35-23-2-4-24(37)5-3-23/h6-7,14-15,18-20,23-24,26,35,37H,2-5,8-12,16-17H2,1H3,(H2,32,33,34,36)/t18?,19-,20+,23?,24?,26?,29?
• InChIKey: GQPZMGOAMLKJAY-MYPCESRCSA-N
• XLogP: 3.86
• TPSA: 128.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 58325375) is 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is COc1ccncc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(O)CC2)[C@@H](C4)C3)n1.

What is the InChIKey of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

The InChIKey is GQPZMGOAMLKJAY-MYPCESRCSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-38-25-6-7-31-14-22(25)16-33-28-32-15-21(13-30)27(36-28)34-17-29-10-18-8-19(11-29)26(20(9-18)12-29)35-23-2-4-24(37)5-3-23/h6-7,14-15,18-20,23-24,26,35,37H,2-5,8-12,16-17H2,1H3,(H2,32,33,34,36)/t18?,19-,20+,23?,24?,26?,29?.

What are the key properties of 4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 517.68 g/mol, XLogP of 3.86, 9 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)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).