N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide

C30H31Cl2N5O — CID 71602529

About N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide

N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide (PubChem CID 71602529) has the molecular formula C30H31Cl2N5O and a molecular weight of 548.52 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide
• PubChem CID: 71602529
• Molecular Formula: C30H31Cl2N5O
• Molecular Weight: 548.52 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide
• SMILES: Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCCCc2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C30H31Cl2N5O/c1-21-28(32)30(37-29(35-21)25-18-17-24(31)19-33-25)34-20-26(23-14-8-4-9-15-23)36-27(38)16-10-3-7-13-22-11-5-2-6-12-22/h2,4-6,8-9,11-12,14-15,17-19,26H,3,7,10,13,16,20H2,1H3,(H,36,38)(H,34,35,37)/t26-/m0/s1
• InChIKey: UTVBIOYKIWRMTJ-SANMLTNESA-N
• XLogP: 7.23
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide?

The IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide (CID 71602529) is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide.

What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide?

The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCCCc2ccccc2)c2ccccc2)c1Cl.

What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide?

The InChIKey is UTVBIOYKIWRMTJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H31Cl2N5O/c1-21-28(32)30(37-29(35-21)25-18-17-24(31)19-33-25)34-20-26(23-14-8-4-9-15-23)36-27(38)16-10-3-7-13-22-11-5-2-6-12-22/h2,4-6,8-9,11-12,14-15,17-19,26H,3,7,10,13,16,20H2,1H3,(H,36,38)(H,34,35,37)/t26-/m0/s1.

What are the key properties of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide?

N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide has a molecular weight of 548.52 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-6-phenylhexanamide is sourced from PubChem (CID 71602529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).