7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine

C24H22F3N7O2 — CID 172696423

About 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine

7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine (PubChem CID 172696423) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine.

Molecular Properties

• Compound Name: 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine
• PubChem CID: 172696423
• Molecular Formula: C24H22F3N7O2
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.18
• IUPAC Name: 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine
• SMILES: Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3ccncc3)c(N(C)C)nc2n1
• InChI: InChI=1S/C24H22F3N7O2/c1-13(16-9-17(24(25,26)27)11-18(10-16)34(35)36)29-21-20-12-19(15-5-7-28-8-6-15)23(33(3)4)32-22(20)31-14(2)30-21/h5-13H,1-4H3,(H,29,30,31,32)/t13-/m1/s1
• InChIKey: CJNPKXXWTBSUQL-CYBMUJFWSA-N
• XLogP: 5.56
• TPSA: 109.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	5.56
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 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine?

The IUPAC name of 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine (CID 172696423) is 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine.

What is the SMILES notation for 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine?

The canonical SMILES for 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3ccncc3)c(N(C)C)nc2n1.

What is the InChIKey of 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine?

The InChIKey is CJNPKXXWTBSUQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-13(16-9-17(24(25,26)27)11-18(10-16)34(35)36)29-21-20-12-19(15-5-7-28-8-6-15)23(33(3)4)32-22(20)31-14(2)30-21/h5-13H,1-4H3,(H,29,30,31,32)/t13-/m1/s1.

What are the key properties of 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine?

7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine has a molecular weight of 497.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 172696423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).