1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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

C35H42ClF2N7O2S — CID 167552843

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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 167552843) has the molecular formula C35H42ClF2N7O2S and a molecular weight of 698.28 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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: 167552843
• Molecular Formula: C35H42ClF2N7O2S
• Molecular Weight: 698.28 g/mol
• Exact Mass: 697.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C(C)C)CC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H40ClF2N7O2.H2S/c1-22(2)42(5)20-35(12-13-35)21-47-34-40-28-19-43(29-8-6-7-24-9-10-27(38)31(36)30(24)29)14-11-26(28)32(41-34)44-15-16-45(33(46)23(3)37)25(18-44)17-39-4;/h6-10,22,25H,3,11-21H2,1-2,5H3;1H2/t25-;/m0./s1
• InChIKey: CQDFEDLJLBSTLD-UQIIZPHYSA-N
• XLogP: 6.02
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.28
LogP ≤ 5	6.02
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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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 167552843) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C(C)C)CC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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 CQDFEDLJLBSTLD-UQIIZPHYSA-N. The full InChI is InChI=1S/C35H40ClF2N7O2.H2S/c1-22(2)42(5)20-35(12-13-35)21-47-34-40-28-19-43(29-8-6-7-24-9-10-27(38)31(36)30(24)29)14-11-26(28)32(41-34)44-15-16-45(33(46)23(3)37)25(18-44)17-39-4;/h6-10,22,25H,3,11-21H2,1-2,5H3;1H2/t25-;/m0./s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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 698.28 g/mol, XLogP of 6.02, 10 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-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[[methyl(propan-2-yl)amino]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 167552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).