[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate

C57H65FN12O8S2 — CID 177358865

IUPAC[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)c(F)c(SC3CCN(C(=O)OCc4ccc(NC(=O)CC(S)NC(=O)C(NC(=O)c5ccc(C(N)=O)cc5)C(C)C)cc4)CC3)nc12
InChIInChI=1S/C57H65FN12O8S2/c1-33(2)44-31-60-70-51(44)67-56(48(58)52(70)63-41-9-7-10-42(29-41)64-53(74)38-18-22-40(23-19-38)61-45(71)11-8-26-68(5)6)80-43-24-27-69(28-25-43)57(77)78-32-35-12-20-39(21-13-35)62-46(72)30-47(79)65-55(76)49(34(3)4)66-54(75)37-16-14-36(15-17-37)50(59)73/h7-23,29,31,33-34,43,47,49,63,79H,24-28,30,32H2,1-6H3,(H2,59,73)(H,61,71)(H,62,72)(H,64,74)(H,65,76)(H,66,75)/b11-8+
InChIKeyDBQMXHRIKPLCSF-DHZHZOJOSA-N
MW1129.35 g/mol
LogP8.19
Rot. Bonds22

About [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate

[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 177358865) has the molecular formula C57H65FN12O8S2 and a molecular weight of 1129.35 g/mol. Its IUPAC name is [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
PubChem CID177358865
Molecular FormulaC57H65FN12O8S2
Molecular Weight1129.35 g/mol
Exact Mass1128.45
IUPAC Name[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)c(F)c(SC3CCN(C(=O)OCc4ccc(NC(=O)CC(S)NC(=O)C(NC(=O)c5ccc(C(N)=O)cc5)C(C)C)cc4)CC3)nc12
InChIInChI=1S/C57H65FN12O8S2/c1-33(2)44-31-60-70-51(44)67-56(48(58)52(70)63-41-9-7-10-42(29-41)64-53(74)38-18-22-40(23-19-38)61-45(71)11-8-26-68(5)6)80-43-24-27-69(28-25-43)57(77)78-32-35-12-20-39(21-13-35)62-46(72)30-47(79)65-55(76)49(34(3)4)66-54(75)37-16-14-36(15-17-37)50(59)73/h7-23,29,31,33-34,43,47,49,63,79H,24-28,30,32H2,1-6H3,(H2,59,73)(H,61,71)(H,62,72)(H,64,74)(H,65,76)(H,66,75)/b11-8+
InChIKeyDBQMXHRIKPLCSF-DHZHZOJOSA-N
XLogP8.19
TPSA263.59 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.35
LogP ≤ 58.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate with MolForge

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Related Compounds

(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
CID 177358833
cesium;carbanide;[4-[[2-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate;propylurea
CID 177358814
tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate
CID 177358905
4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide
CID 177358707
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 118424181
N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135139337
(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide
CID 176800409
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 146180336
4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 134301265
4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 122517847
tert-butyl N-[5-(2,5-dihydropyridin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate
CID 175980204
4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 161376803

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate (CID 177358865) is [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)c(F)c(SC3CCN(C(=O)OCc4ccc(NC(=O)CC(S)NC(=O)C(NC(=O)c5ccc(C(N)=O)cc5)C(C)C)cc4)CC3)nc12.
What is the InChIKey of [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is DBQMXHRIKPLCSF-DHZHZOJOSA-N. The full InChI is InChI=1S/C57H65FN12O8S2/c1-33(2)44-31-60-70-51(44)67-56(48(58)52(70)63-41-9-7-10-42(29-41)64-53(74)38-18-22-40(23-19-38)61-45(71)11-8-26-68(5)6)80-43-24-27-69(28-25-43)57(77)78-32-35-12-20-39(21-13-35)62-46(72)30-47(79)65-55(76)49(34(3)4)66-54(75)37-16-14-36(15-17-37)50(59)73/h7-23,29,31,33-34,43,47,49,63,79H,24-28,30,32H2,1-6H3,(H2,59,73)(H,61,71)(H,62,72)(H,64,74)(H,65,76)(H,66,75)/b11-8+.
What are the key properties of [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 1129.35 g/mol, XLogP of 8.19, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 177358865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).