5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane

C25H34ClFN6O2S — CID 159417340

About 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane (PubChem CID 159417340) has the molecular formula C25H34ClFN6O2S and a molecular weight of 537.11 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane.

Molecular Properties

• Compound Name: 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
• PubChem CID: 159417340
• Molecular Formula: C25H34ClFN6O2S
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.21
• IUPAC Name: 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
• SMILES: Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(CN(C)C)CC3)c2OC(C)C)n2ccnc(N)c12.S
• InChI: InChI=1S/C25H32ClFN6O2.H2S/c1-13(2)35-21-16(14(3)23-30-15(4)20-22(28)29-9-10-33(20)23)11-17(26)19(27)18(21)24(34)31-25(7-8-25)12-32(5)6;/h9-11,13-14H,7-8,12H2,1-6H3,(H2,28,29)(H,31,34);1H2/t14-;/m0./s1
• InChIKey: LPIAJXVUEFPRSV-UQKRIMTDSA-N
• XLogP: 4.29
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane?

The IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane (CID 159417340) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane.

What is the SMILES notation for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane?

The canonical SMILES for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(CN(C)C)CC3)c2OC(C)C)n2ccnc(N)c12.S.

What is the InChIKey of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane?

The InChIKey is LPIAJXVUEFPRSV-UQKRIMTDSA-N. The full InChI is InChI=1S/C25H32ClFN6O2.H2S/c1-13(2)35-21-16(14(3)23-30-15(4)20-22(28)29-9-10-33(20)23)11-17(26)19(27)18(21)24(34)31-25(7-8-25)12-32(5)6;/h9-11,13-14H,7-8,12H2,1-6H3,(H2,28,29)(H,31,34);1H2/t14-;/m0./s1.

What are the key properties of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane?

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane has a molecular weight of 537.11 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane is sourced from PubChem (CID 159417340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).