4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

C23H25F2N5O2 — CID 170003647

About 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170003647) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170003647
• Molecular Formula: C23H25F2N5O2
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.20
• IUPAC Name: 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(C)(F)F)c2)c2cc(C3=CCOCC3)c(=O)[nH]c2n1
• InChI: InChI=1S/C23H25F2N5O2/c1-12(15-8-16(23(3,24)25)10-17(26)9-15)27-20-19-11-18(14-4-6-32-7-5-14)22(31)30-21(19)29-13(2)28-20/h4,8-12H,5-7,26H2,1-3H3,(H2,27,28,29,30,31)/t12-/m1/s1
• InChIKey: KDXDURAIPGXYBW-GFCCVEGCSA-N
• XLogP: 4.30
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 170003647) is 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cc(N)cc(C(C)(F)F)c2)c2cc(C3=CCOCC3)c(=O)[nH]c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KDXDURAIPGXYBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-12(15-8-16(23(3,24)25)10-17(26)9-15)27-20-19-11-18(14-4-6-32-7-5-14)22(31)30-21(19)29-13(2)28-20/h4,8-12H,5-7,26H2,1-3H3,(H2,27,28,29,30,31)/t12-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 441.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170003647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).