N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

C30H35F3N6O — CID 167376154

About N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 167376154) has the molecular formula C30H35F3N6O and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 167376154
• Molecular Formula: C30H35F3N6O
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.28
• IUPAC Name: N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: [C-]#[N+]C1(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CCC5CN(C(C)C)C5)c4F)nc(C)nc3nc2OC)CC1
• InChI: InChI=1S/C30H35F3N6O/c1-17(2)39-15-20(16-39)10-11-30(32,33)23-9-7-8-21(25(23)31)18(3)35-26-22-14-24(29(34-5)12-13-29)28(40-6)38-27(22)37-19(4)36-26/h7-9,14,17-18,20H,10-13,15-16H2,1-4,6H3,(H,35,36,37,38)/t18-/m1/s1
• InChIKey: UPHUDMGLASFIGZ-GOSISDBHSA-N
• XLogP: 6.77
• TPSA: 67.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 167376154) is N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is [C-]#[N+]C1(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CCC5CN(C(C)C)C5)c4F)nc(C)nc3nc2OC)CC1.

What is the InChIKey of N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is UPHUDMGLASFIGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H35F3N6O/c1-17(2)39-15-20(16-39)10-11-30(32,33)23-9-7-8-21(25(23)31)18(3)35-26-22-14-24(29(34-5)12-13-29)28(40-6)38-27(22)37-19(4)36-26/h7-9,14,17-18,20H,10-13,15-16H2,1-4,6H3,(H,35,36,37,38)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?

N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 552.65 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167376154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).