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

C32H43ClN6O2 — CID 58324841

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

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324841) has the molecular formula C32H43ClN6O2 and a molecular weight of 579.19 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 58324841
• Molecular Formula: C32H43ClN6O2
• Molecular Weight: 579.19 g/mol
• Exact Mass: 578.31
• IUPAC Name: 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(OCCO)CC1)[C@@H](C3)C2
• InChI: InChI=1S/C32H43ClN6O2/c33-28-4-2-1-3-23(28)18-36-31-37-19-26(16-34)30(39-31)38-20-32-13-22-11-24(14-32)29(25(12-22)15-32)35-17-21-5-7-27(8-6-21)41-10-9-40/h1-4,19,21-22,24-25,27,29,35,40H,5-15,17-18,20H2,(H2,36,37,38,39)/t21?,22?,24-,25+,27?,29?,32?
• InChIKey: KKJFCNYUYKIFBE-BOUOSIIMSA-N
• XLogP: 5.38
• TPSA: 115.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.19
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58324841) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(OCCO)CC1)[C@@H](C3)C2.

What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is KKJFCNYUYKIFBE-BOUOSIIMSA-N. The full InChI is InChI=1S/C32H43ClN6O2/c33-28-4-2-1-3-23(28)18-36-31-37-19-26(16-34)30(39-31)38-20-32-13-22-11-24(14-32)29(25(12-22)15-32)35-17-21-5-7-27(8-6-21)41-10-9-40/h1-4,19,21-22,24-25,27,29,35,40H,5-15,17-18,20H2,(H2,36,37,38,39)/t21?,22?,24-,25+,27?,29?,32?.

What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 579.19 g/mol, XLogP of 5.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-(2-hydroxyethoxy)cyclohexyl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).