N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride

C67H81Cl2N17O6 — CID 158146437

IUPACN-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride
SMILESCCc1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12.CCc1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)cc(N3CCCC(N)C3)nc12.O=C(Cl)/C=C/CCl
InChIInChI=1S/C32H39N9O2.C31H38N8O3.C4H4Cl2O/c1-4-22-20-34-41-29(19-28(38-31(22)41)40-17-6-8-24(33)21-40)35-26-9-5-10-27(18-26)37-32(43)23-12-14-25(15-13-23)36-30(42)11-7-16-39(2)3;1-5-20-18-33-39-27(34-23-8-6-9-24(16-23)35-29(40)21-11-13-22(32)14-12-21)17-26(37-28(20)39)38-15-7-10-25(19-38)36-30(41)42-31(2,3)4;5-3-1-2-4(6)7/h5,7,9-15,18-20,24,35H,4,6,8,16-17,21,33H2,1-3H3,(H,36,42)(H,37,43);6,8-9,11-14,16-18,25,34H,5,7,10,15,19,32H2,1-4H3,(H,35,40)(H,36,41);1-2H,3H2/b11-7+;;2-1+
InChIKeyFUONYPLYSGFGQY-NAUUCVDVSA-N
MW1291.40 g/mol
LogP11.18
Rot. Bonds19

About N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride

N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride (PubChem CID 158146437) has the molecular formula C67H81Cl2N17O6 and a molecular weight of 1291.40 g/mol. Its IUPAC name is N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride.

Molecular Properties

Compound NameN-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride
PubChem CID158146437
Molecular FormulaC67H81Cl2N17O6
Molecular Weight1291.40 g/mol
Exact Mass1289.59
IUPAC NameN-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride
SMILESCCc1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12.CCc1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)cc(N3CCCC(N)C3)nc12.O=C(Cl)/C=C/CCl
InChIInChI=1S/C32H39N9O2.C31H38N8O3.C4H4Cl2O/c1-4-22-20-34-41-29(19-28(38-31(22)41)40-17-6-8-24(33)21-40)35-26-9-5-10-27(18-26)37-32(43)23-12-14-25(15-13-23)36-30(42)11-7-16-39(2)3;1-5-20-18-33-39-27(34-23-8-6-9-24(16-23)35-29(40)21-11-13-22(32)14-12-21)17-26(37-28(20)39)38-15-7-10-25(19-38)36-30(41)42-31(2,3)4;5-3-1-2-4(6)7/h5,7,9-15,18-20,24,35H,4,6,8,16-17,21,33H2,1-3H3,(H,36,42)(H,37,43);6,8-9,11-14,16-18,25,34H,5,7,10,15,19,32H2,1-4H3,(H,35,40)(H,36,41);1-2H,3H2/b11-7+;;2-1+
InChIKeyFUONYPLYSGFGQY-NAUUCVDVSA-N
XLogP11.18
TPSA288.90 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001291.40
LogP ≤ 511.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride with MolForge

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Related Compounds

US9873709, Example 2-297
CID 117950667
US9873709, Example 1-28
CID 117950353
US9873709, Example 2-117
CID 117950571
US9873709, Example 2-298
CID 117950661
US9873709, Example 2-251
CID 117950868
US9873709, Example 2-22
CID 121434881
US9873709, Example 2-69
CID 121434894
Tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 138403999
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 87606766
tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate;N-[2-(dimethylamino)ethyl]-4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 159454342
tert-butyl N-[(3R,5R)-1-[3-[[1-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
CID 172586961
tert-butyl N-[(3R,5R)-1-[3-[[(1Z)-3-(difluoromethyl)-1-[[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]methylidene]pyrazol-1-ium-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
CID 172587102

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride?
The IUPAC name of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride (CID 158146437) is N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride.
What is the SMILES notation for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride?
The canonical SMILES for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride is CCc1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12.CCc1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)cc(N3CCCC(N)C3)nc12.O=C(Cl)/C=C/CCl.
What is the InChIKey of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride?
The InChIKey is FUONYPLYSGFGQY-NAUUCVDVSA-N. The full InChI is InChI=1S/C32H39N9O2.C31H38N8O3.C4H4Cl2O/c1-4-22-20-34-41-29(19-28(38-31(22)41)40-17-6-8-24(33)21-40)35-26-9-5-10-27(18-26)37-32(43)23-12-14-25(15-13-23)36-30(42)11-7-16-39(2)3;1-5-20-18-33-39-27(34-23-8-6-9-24(16-23)35-29(40)21-11-13-22(32)14-12-21)17-26(37-28(20)39)38-15-7-10-25(19-38)36-30(41)42-31(2,3)4;5-3-1-2-4(6)7/h5,7,9-15,18-20,24,35H,4,6,8,16-17,21,33H2,1-3H3,(H,36,42)(H,37,43);6,8-9,11-14,16-18,25,34H,5,7,10,15,19,32H2,1-4H3,(H,35,40)(H,36,41);1-2H,3H2/b11-7+;;2-1+.
What are the key properties of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride?
N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride has a molecular weight of 1291.40 g/mol, XLogP of 11.18, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;tert-butyl N-[1-[7-[3-[(4-aminobenzoyl)amino]anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;(E)-4-chlorobut-2-enoyl chloride is sourced from PubChem (CID 158146437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).