2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine

C27H26F3N7O2 — CID 172732253

About 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine

2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 172732253) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 172732253
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3ccncc3C)c(N3CCCC3)nc2n1
• InChI: InChI=1S/C27H26F3N7O2/c1-15-14-31-7-6-21(15)22-13-23-24(33-17(3)34-25(23)35-26(22)36-8-4-5-9-36)32-16(2)18-10-19(27(28,29)30)12-20(11-18)37(38)39/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,32,33,34,35)/t16-/m1/s1
• InChIKey: HYKPJTXKJFFIJW-MRXNPFEDSA-N
• XLogP: 6.40
• TPSA: 109.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine (CID 172732253) is 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3ccncc3C)c(N3CCCC3)nc2n1.

What is the InChIKey of 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is HYKPJTXKJFFIJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-15-14-31-7-6-21(15)22-13-23-24(33-17(3)34-25(23)35-26(22)36-8-4-5-9-36)32-16(2)18-10-19(27(28,29)30)12-20(11-18)37(38)39/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,32,33,34,35)/t16-/m1/s1.

What are the key properties of 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 537.55 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172732253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).