6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine

C23H29F3N5OP — CID 166827986

About 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine

6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 166827986) has the molecular formula C23H29F3N5OP and a molecular weight of 479.49 g/mol. Its IUPAC name is 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 166827986
• Molecular Formula: C23H29F3N5OP
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.21
• IUPAC Name: 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C[C@@H](Nc1ncnc2c1C=C(C1(N)CCP(C)(=O)CC1)CN2C)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C23H29F3N5OP/c1-14(16-5-4-6-17(19(16)24)20(25)26)30-21-18-11-15(12-31(2)22(18)29-13-28-21)23(27)7-9-33(3,32)10-8-23/h4-6,11,13-14,20H,7-10,12,27H2,1-3H3,(H,28,29,30)/t14-,23?,33?/m1/s1
• InChIKey: LFCAWJMIUTWFEY-GEEIPHIGSA-N
• XLogP: 5.04
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine (CID 166827986) is 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2c1C=C(C1(N)CCP(C)(=O)CC1)CN2C)c1cccc(C(F)F)c1F.

What is the InChIKey of 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is LFCAWJMIUTWFEY-GEEIPHIGSA-N. The full InChI is InChI=1S/C23H29F3N5OP/c1-14(16-5-4-6-17(19(16)24)20(25)26)30-21-18-11-15(12-31(2)22(18)29-13-28-21)23(27)7-9-33(3,32)10-8-23/h4-6,11,13-14,20H,7-10,12,27H2,1-3H3,(H,28,29,30)/t14-,23?,33?/m1/s1.

What are the key properties of 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine?

6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 479.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166827986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).