7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

C33H39ClF3N7O2 — CID 158122694

About 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 158122694) has the molecular formula C33H39ClF3N7O2 and a molecular weight of 658.17 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
• PubChem CID: 158122694
• Molecular Formula: C33H39ClF3N7O2
• Molecular Weight: 658.17 g/mol
• Exact Mass: 657.28
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
• SMILES: CN1CC(F)(F)C[C@H]1COc1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF
• InChI: InChI=1S/C23H24ClF2N5O.C10H15FN2O/c1-30-13-23(25,26)10-15(30)12-32-22-28-18-11-31(9-8-16(18)21(27)29-22)19-7-3-5-14-4-2-6-17(24)20(14)19;1-4-13(9(2)8-12-3)10(14)6-5-7-11/h2-7,15H,8-13H2,1H3,(H2,27,28,29);5-6,9H,4,7-8H2,1-2H3/b;6-5+/t15-;9-/m01/s1
• InChIKey: FRUGLKOKVSSKSN-IZRCMCRESA-N
• XLogP: 5.81
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.17
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 158122694) is 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is CN1CC(F)(F)C[C@H]1COc1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The InChIKey is FRUGLKOKVSSKSN-IZRCMCRESA-N. The full InChI is InChI=1S/C23H24ClF2N5O.C10H15FN2O/c1-30-13-23(25,26)10-15(30)12-32-22-28-18-11-31(9-8-16(18)21(27)29-22)19-7-3-5-14-4-2-6-17(24)20(14)19;1-4-13(9(2)8-12-3)10(14)6-5-7-11/h2-7,15H,8-13H2,1H3,(H2,27,28,29);5-6,9H,4,7-8H2,1-2H3/b;6-5+/t15-;9-/m01/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 658.17 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 158122694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).