5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane

C31H43ClFN7O2S — CID 160531522

IUPAC5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(CN4CCN(CC5CC5)CC4)CC3)c2OC(C)C)n2ccnc(N)c12.S
InChIInChI=1S/C31H41ClFN7O2.H2S/c1-18(2)42-27-22(19(3)29-36-20(4)26-28(34)35-9-10-40(26)29)15-23(32)25(33)24(27)30(41)37-31(7-8-31)17-39-13-11-38(12-14-39)16-21-5-6-21;/h9-10,15,18-19,21H,5-8,11-14,16-17H2,1-4H3,(H2,34,35)(H,37,41);1H2/t19-;/m0./s1
InChIKeyQVPIRXWLPRQEQH-FYZYNONXSA-N
MW632.25 g/mol
LogP4.75
Rot. Bonds10

About 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane (PubChem CID 160531522) has the molecular formula C31H43ClFN7O2S and a molecular weight of 632.25 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane.

Molecular Properties

Compound Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
PubChem CID160531522
Molecular FormulaC31H43ClFN7O2S
Molecular Weight632.25 g/mol
Exact Mass631.29
IUPAC Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(CN4CCN(CC5CC5)CC4)CC3)c2OC(C)C)n2ccnc(N)c12.S
InChIInChI=1S/C31H41ClFN7O2.H2S/c1-18(2)42-27-22(19(3)29-36-20(4)26-28(34)35-9-10-40(26)29)15-23(32)25(33)24(27)30(41)37-31(7-8-31)17-39-13-11-38(12-14-39)16-21-5-6-21;/h9-10,15,18-19,21H,5-8,11-14,16-17H2,1-4H3,(H2,34,35)(H,37,41);1H2/t19-;/m0./s1
InChIKeyQVPIRXWLPRQEQH-FYZYNONXSA-N
XLogP4.75
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.25
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane with MolForge

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Related Compounds

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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-[[4-(cyclopropylmethyl)piperazin-1-yl]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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane (CID 160531522) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]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-[[4-(cyclopropylmethyl)piperazin-1-yl]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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(CN4CCN(CC5CC5)CC4)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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane?
The InChIKey is QVPIRXWLPRQEQH-FYZYNONXSA-N. The full InChI is InChI=1S/C31H41ClFN7O2.H2S/c1-18(2)42-27-22(19(3)29-36-20(4)26-28(34)35-9-10-40(26)29)15-23(32)25(33)24(27)30(41)37-31(7-8-31)17-39-13-11-38(12-14-39)16-21-5-6-21;/h9-10,15,18-19,21H,5-8,11-14,16-17H2,1-4H3,(H2,34,35)(H,37,41);1H2/t19-;/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-[[4-(cyclopropylmethyl)piperazin-1-yl]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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane has a molecular weight of 632.25 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane is sourced from PubChem (CID 160531522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).