7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane

C34H52ClF2N7O2S2 — CID 161268185

About 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane

7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane (PubChem CID 161268185) has the molecular formula C34H52ClF2N7O2S2 and a molecular weight of 728.42 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane
• PubChem CID: 161268185
• Molecular Formula: C34H52ClF2N7O2S2
• Molecular Weight: 728.42 g/mol
• Exact Mass: 727.33
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane
• SMILES: C.CC.CN1CCC[C@H]1COc1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.NC(=O)/C=C/C(F)F.S.S.[C-]#[N+]CCC
• InChI: InChI=1S/C23H26ClN5O.C4H5F2NO.C4H7N.C2H6.CH4.2H2S/c1-28-11-4-7-16(28)14-30-23-26-19-13-29(12-10-17(19)22(25)27-23)20-9-3-6-15-5-2-8-18(24)21(15)20;5-3(6)1-2-4(7)8;1-3-4-5-2;1-2;;;/h2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H2,25,26,27);1-3H,(H2,7,8);3-4H2,1H3;1-2H3;1H4;2*1H2/b;2-1+;;;;;/t16-;;;;;;/m0....../s1
• InChIKey: VDLRRVBTUBLAQW-NYACPDCESA-N
• XLogP: 7.40
• TPSA: 114.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.42
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
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)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane (CID 161268185) is 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane is C.CC.CN1CCC[C@H]1COc1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.NC(=O)/C=C/C(F)F.S.S.[C-]#[N+]CCC.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane?

The InChIKey is VDLRRVBTUBLAQW-NYACPDCESA-N. The full InChI is InChI=1S/C23H26ClN5O.C4H5F2NO.C4H7N.C2H6.CH4.2H2S/c1-28-11-4-7-16(28)14-30-23-26-19-13-29(12-10-17(19)22(25)27-23)20-9-3-6-15-5-2-8-18(24)21(15)20;5-3(6)1-2-4(7)8;1-3-4-5-2;1-2;;;/h2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H2,25,26,27);1-3H,(H2,7,8);3-4H2,1H3;1-2H3;1H4;2*1H2/b;2-1+;;;;;/t16-;;;;;;/m0....../s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane?

7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane has a molecular weight of 728.42 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;(E)-4,4-difluorobut-2-enamide;ethane;1-isocyanopropane;methane;sulfane is sourced from PubChem (CID 161268185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).