N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine

C26H27F3N4O4S — CID 164918390

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918390) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918390
• Molecular Formula: C26H27F3N4O4S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C[C@@H](Nc1ncnc2nc(OC3COC3)c(CC3=CCCS(=O)(=O)CC3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H27F3N4O4S/c1-15(19-5-2-6-20(22(19)27)23(28)29)32-24-21-11-17(10-16-4-3-8-38(34,35)9-7-16)26(37-18-12-36-13-18)33-25(21)31-14-30-24/h2,4-6,11,14-15,18,23H,3,7-10,12-13H2,1H3,(H,30,31,32,33)/t15-/m1/s1
• InChIKey: ZGFWHMDDCUNNCR-OAHLLOKOSA-N
• XLogP: 4.73
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine (CID 164918390) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2nc(OC3COC3)c(CC3=CCCS(=O)(=O)CC3)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is ZGFWHMDDCUNNCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-15(19-5-2-6-20(22(19)27)23(28)29)32-24-21-11-17(10-16-4-3-8-38(34,35)9-7-16)26(37-18-12-36-13-18)33-25(21)31-14-30-24/h2,4-6,11,14-15,18,23H,3,7-10,12-13H2,1H3,(H,30,31,32,33)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 548.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methyl]-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).