1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane

C31H45FN8O2S — CID 159533757

About 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane

1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane (PubChem CID 159533757) has the molecular formula C31H45FN8O2S and a molecular weight of 612.82 g/mol. Its IUPAC name is 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane.

Molecular Properties

• Compound Name: 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane
• PubChem CID: 159533757
• Molecular Formula: C31H45FN8O2S
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.34
• IUPAC Name: 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane
• SMILES: C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1.S
• InChI: InChI=1S/C30H39FN8O2.CH4.H2S/c1-6-26(40)37-9-11-38(12-10-37)28-22-7-8-39(27-20(3)19(2)13-24-23(27)15-32-35-24)16-25(22)33-29(34-28)41-17-21-14-30(4,31)18-36(21)5;;/h6,13,15,21H,1,7-12,14,16-18H2,2-5H3,(H,32,35);1H4;1H2/t21-,30?;;/m0../s1
• InChIKey: MDIGUXMAHIIKJB-MPMFGOFMSA-N
• XLogP: 3.93
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane?

The IUPAC name of 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane (CID 159533757) is 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane.

What is the SMILES notation for 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane?

The canonical SMILES for 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane is C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1.S.

What is the InChIKey of 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane?

The InChIKey is MDIGUXMAHIIKJB-MPMFGOFMSA-N. The full InChI is InChI=1S/C30H39FN8O2.CH4.H2S/c1-6-26(40)37-9-11-38(12-10-37)28-22-7-8-39(27-20(3)19(2)13-24-23(27)15-32-35-24)16-25(22)33-29(34-28)41-17-21-14-30(4,31)18-36(21)5;;/h6,13,15,21H,1,7-12,14,16-18H2,2-5H3,(H,32,35);1H4;1H2/t21-,30?;;/m0../s1.

What are the key properties of 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane?

1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane has a molecular weight of 612.82 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane is sourced from PubChem (CID 159533757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).