2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C30H39ClFN7 — CID 58325177

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

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325177) has the molecular formula C30H39ClFN7 and a molecular weight of 552.14 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 58325177
• Molecular Formula: C30H39ClFN7
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCN(CCF)CC1)[C@@H](C3)C2
• InChI: InChI=1S/C30H39ClFN7/c31-26-4-2-1-3-21(26)17-34-29-35-18-24(16-33)28(38-29)36-19-30-13-20-11-22(14-30)27(23(12-20)15-30)37-25-5-8-39(9-6-25)10-7-32/h1-4,18,20,22-23,25,27,37H,5-15,17,19H2,(H2,34,35,36,38)/t20?,22-,23+,27?,30?
• InChIKey: DTTHRBORNBGMTF-VNCMDBGXSA-N
• XLogP: 5.24
• TPSA: 88.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58325177) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NC1CCN(CCF)CC1)[C@@H](C3)C2.

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

The InChIKey is DTTHRBORNBGMTF-VNCMDBGXSA-N. The full InChI is InChI=1S/C30H39ClFN7/c31-26-4-2-1-3-21(26)17-34-29-35-18-24(16-33)28(38-29)36-19-30-13-20-11-22(14-30)27(23(12-20)15-30)37-25-5-8-39(9-6-25)10-7-32/h1-4,18,20,22-23,25,27,37H,5-15,17,19H2,(H2,34,35,36,38)/t20?,22-,23+,27?,30?.

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

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 552.14 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(2-fluoroethyl)piperidin-4-yl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).