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

C32H44FN7 — CID 88940265

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

4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 88940265) has the molecular formula C32H44FN7 and a molecular weight of 545.75 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 88940265
• Molecular Formula: C32H44FN7
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.36
• IUPAC Name: 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
• SMILES: Cc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(NCCF)CC2)[C@@H](C4)C3)n1
• InChI: InChI=1S/C32H44FN7/c1-21-4-2-3-5-23(21)18-36-31-37-19-26(17-34)30(40-31)38-20-32-14-22-12-24(15-32)29(25(13-22)16-32)39-28-8-6-27(7-9-28)35-11-10-33/h2-5,19,22,24-25,27-29,35,39H,6-16,18,20H2,1H3,(H2,36,37,38,40)/t22?,24-,25+,27?,28?,29?,32?
• InChIKey: OQSNSOVJEPNRRP-IGMZHLAISA-N
• XLogP: 5.34
• TPSA: 97.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile (CID 88940265) is 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile is Cc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC2CCC(NCCF)CC2)[C@@H](C4)C3)n1.

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

The InChIKey is OQSNSOVJEPNRRP-IGMZHLAISA-N. The full InChI is InChI=1S/C32H44FN7/c1-21-4-2-3-5-23(21)18-36-31-37-19-26(17-34)30(40-31)38-20-32-14-22-12-24(15-32)29(25(13-22)16-32)39-28-8-6-27(7-9-28)35-11-10-33/h2-5,19,22,24-25,27-29,35,39H,6-16,18,20H2,1H3,(H2,36,37,38,40)/t22?,24-,25+,27?,28?,29?,32?.

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

4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 545.75 g/mol, XLogP of 5.34, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 88940265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).