1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane

C33H39ClFN7O2S — CID 167596086

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane (PubChem CID 167596086) has the molecular formula C33H39ClFN7O2S and a molecular weight of 656.26 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane
• PubChem CID: 167596086
• Molecular Formula: C33H39ClFN7O2S
• Molecular Weight: 656.26 g/mol
• Exact Mass: 655.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane
• SMILES: S.[2H]C([2H])(Oc1nc2c(c(N3CCN(C(=O)C(=C)F)[C@@H](C[N+]#[C-])C3)n1)CCN(c1cccc3cccc(Cl)c13)C2)C1(C([2H])([2H])N(C)C)CC1
• InChI: InChI=1S/C33H37ClFN7O2.H2S/c1-22(35)31(43)42-16-15-41(18-24(42)17-36-2)30-25-11-14-40(28-10-6-8-23-7-5-9-26(34)29(23)28)19-27(25)37-32(38-30)44-21-33(12-13-33)20-39(3)4;/h5-10,24H,1,11-21H2,3-4H3;1H2/t24-;/m0./s1/i20D2,21D2
• InChIKey: JBWBFZZZWNQWKZ-HHUGYEKWSA-N
• XLogP: 5.10
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
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 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane (CID 167596086) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane is S.[2H]C([2H])(Oc1nc2c(c(N3CCN(C(=O)C(=C)F)[C@@H](C[N+]#[C-])C3)n1)CCN(c1cccc3cccc(Cl)c13)C2)C1(C([2H])([2H])N(C)C)CC1.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The InChIKey is JBWBFZZZWNQWKZ-HHUGYEKWSA-N. The full InChI is InChI=1S/C33H37ClFN7O2.H2S/c1-22(35)31(43)42-16-15-41(18-24(42)17-36-2)30-25-11-14-40(28-10-6-8-23-7-5-9-26(34)29(23)28)19-27(25)37-32(38-30)44-21-33(12-13-33)20-39(3)4;/h5-10,24H,1,11-21H2,3-4H3;1H2/t24-;/m0./s1/i20D2,21D2;.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane has a molecular weight of 656.26 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[dideuterio-[1-[dideuterio(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane is sourced from PubChem (CID 167596086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).