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

C62H77CsFN13O12S — CID 177358814

IUPACcesium;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
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)OCc5ccc(NC(=O)CNC(=O)C(NC(=O)C6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C(C)C)cc5)CC4)nc4c(C(C)C)cnn34)c2)cc1.CCCNC(N)=O.[CH3-].[Cs+]
InChIInChI=1S/C57H64FN11O11S.C4H10N2O.CH3.Cs/c1-6-44(70)61-39-20-16-36(17-21-39)52(74)64-41-9-7-8-40(28-41)63-51-48(58)55(66-50-43(32(2)3)29-60-68(50)51)81-42-24-26-67(27-25-42)57(78)79-31-34-10-18-38(19-11-34)62-45(71)30-59-54(76)49(33(4)5)65-53(75)35-12-14-37(15-13-35)56(77)80-69-46(72)22-23-47(69)73;1-2-3-6-4(5)7;;/h6-11,16-21,28-29,32-33,35,37,42,49,63H,1,12-15,22-27,30-31H2,2-5H3,(H,59,76)(H,61,70)(H,62,71)(H,64,74)(H,65,75);2-3H2,1H3,(H3,5,6,7);1H3;/q;;-1;+1
InChIKeyDNNGDWOOBWSMLF-UHFFFAOYSA-N
MW1380.35 g/mol
LogP5.13
Rot. Bonds22

About 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

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 (PubChem CID 177358814) has the molecular formula C62H77CsFN13O12S and a molecular weight of 1380.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecesium;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
PubChem CID177358814
Molecular FormulaC62H77CsFN13O12S
Molecular Weight1380.35 g/mol
Exact Mass1379.46
IUPAC Namecesium;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
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)OCc5ccc(NC(=O)CNC(=O)C(NC(=O)C6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C(C)C)cc5)CC4)nc4c(C(C)C)cnn34)c2)cc1.CCCNC(N)=O.[CH3-].[Cs+]
InChIInChI=1S/C57H64FN11O11S.C4H10N2O.CH3.Cs/c1-6-44(70)61-39-20-16-36(17-21-39)52(74)64-41-9-7-8-40(28-41)63-51-48(58)55(66-50-43(32(2)3)29-60-68(50)51)81-42-24-26-67(27-25-42)57(78)79-31-34-10-18-38(19-11-34)62-45(71)30-59-54(76)49(33(4)5)65-53(75)35-12-14-37(15-13-35)56(77)80-69-46(72)22-23-47(69)73;1-2-3-6-4(5)7;;/h6-11,16-21,28-29,32-33,35,37,42,49,63H,1,12-15,22-27,30-31H2,2-5H3,(H,59,76)(H,61,70)(H,62,71)(H,64,74)(H,65,75);2-3H2,1H3,(H3,5,6,7);1H3;/q;;-1;+1
InChIKeyDNNGDWOOBWSMLF-UHFFFAOYSA-N
XLogP5.13
TPSA336.06 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001380.35
LogP ≤ 55.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 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
[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
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-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 178093676
acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea
CID 143794782
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;ethane;propylurea
CID 170738923
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 145163977
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid;ethane;propanoic acid;propylurea
CID 171804509

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)OCc5ccc(NC(=O)CNC(=O)C(NC(=O)C6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C(C)C)cc5)CC4)nc4c(C(C)C)cnn34)c2)cc1.CCCNC(N)=O.[CH3-].[Cs+].
What is the InChIKey of 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?
The InChIKey is DNNGDWOOBWSMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64FN11O11S.C4H10N2O.CH3.Cs/c1-6-44(70)61-39-20-16-36(17-21-39)52(74)64-41-9-7-8-40(28-41)63-51-48(58)55(66-50-43(32(2)3)29-60-68(50)51)81-42-24-26-67(27-25-42)57(78)79-31-34-10-18-38(19-11-34)62-45(71)30-59-54(76)49(33(4)5)65-53(75)35-12-14-37(15-13-35)56(77)80-69-46(72)22-23-47(69)73;1-2-3-6-4(5)7;;/h6-11,16-21,28-29,32-33,35,37,42,49,63H,1,12-15,22-27,30-31H2,2-5H3,(H,59,76)(H,61,70)(H,62,71)(H,64,74)(H,65,75);2-3H2,1H3,(H3,5,6,7);1H3;/q;;-1;+1.
What are the key properties of 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?
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 has a molecular weight of 1380.35 g/mol, XLogP of 5.13, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177358814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).