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

C32H42ClFN6 — CID 58325154

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

2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325154) has the molecular formula C32H42ClFN6 and a molecular weight of 565.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 58325154
• Molecular Formula: C32H42ClFN6
• Molecular Weight: 565.18 g/mol
• Exact Mass: 564.31
• IUPAC Name: 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCC(CCCF)CC1)[C@@H](C3)C2
• InChI: InChI=1S/C32H42ClFN6/c33-28-6-2-1-5-23(28)18-36-31-37-19-26(17-35)30(40-31)38-20-32-14-22-12-24(15-32)29(25(13-22)16-32)39-27-9-7-21(8-10-27)4-3-11-34/h1-2,5-6,19,21-22,24-25,27,29,39H,3-4,7-16,18,20H2,(H2,36,37,38,40)/t21?,22?,24-,25+,27?,29?,32?
• InChIKey: FXLFHKQTSHTMHI-BOUOSIIMSA-N
• XLogP: 7.12
• TPSA: 85.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.18
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58325154) is 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCC(CCCF)CC1)[C@@H](C3)C2.

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

The InChIKey is FXLFHKQTSHTMHI-BOUOSIIMSA-N. The full InChI is InChI=1S/C32H42ClFN6/c33-28-6-2-1-5-23(28)18-36-31-37-19-26(17-35)30(40-31)38-20-32-14-22-12-24(15-32)29(25(13-22)16-32)39-27-9-7-21(8-10-27)4-3-11-34/h1-2,5-6,19,21-22,24-25,27,29,39H,3-4,7-16,18,20H2,(H2,36,37,38,40)/t21?,22?,24-,25+,27?,29?,32?.

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

2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 565.18 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[[4-(3-fluoropropyl)cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).