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

C37H52ClFN8O2S2 — CID 160508302

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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane (PubChem CID 160508302) has the molecular formula C37H52ClFN8O2S2 and a molecular weight of 759.46 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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane
• PubChem CID: 160508302
• Molecular Formula: C37H52ClFN8O2S2
• Molecular Weight: 759.46 g/mol
• Exact Mass: 758.33
• 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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane
• SMILES: CN1CCC[C@H]1COc1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.S.S.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)C1
• InChI: InChI=1S/C23H26ClN5O.C14H22FN3O.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;1-4-18(12(2)10-16-3)14(19)6-5-8-17-9-7-13(15)11-17;;/h2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H2,25,26,27);5-6,12-13H,4,7-11H2,1-2H3;2*1H2/b;6-5+;;/t16-;12-,13?;;/m01../s1
• InChIKey: QSSAYBVGSVSKBD-IKOJRQOGSA-N
• XLogP: 5.87
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane (CID 160508302) 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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane is CN1CCC[C@H]1COc1nc(N)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.S.S.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)C1.

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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane?

The InChIKey is QSSAYBVGSVSKBD-IKOJRQOGSA-N. The full InChI is InChI=1S/C23H26ClN5O.C14H22FN3O.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;1-4-18(12(2)10-16-3)14(19)6-5-8-17-9-7-13(15)11-17;;/h2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H2,25,26,27);5-6,12-13H,4,7-11H2,1-2H3;2*1H2/b;6-5+;;/t16-;12-,13?;;/m01../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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane has a molecular weight of 759.46 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;sulfane is sourced from PubChem (CID 160508302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).