N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide

C59H64Cl2N12O5 — CID 157483151

IUPACN-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
SMILESCC(C)(CNC(=O)c1ccc(NC(=O)/C=C/CO)cc1)CNc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NCC(C)(C)CNc2ncc(Cl)c(C3=CCc4ccccc43)n2)cc1
InChIInChI=1S/C31H35ClN6O2.C28H29ClN6O3/c1-31(2,19-34-29(40)22-11-14-23(15-12-22)36-27(39)10-7-17-38(3)4)20-35-30-33-18-26(32)28(37-30)25-16-13-21-8-5-6-9-24(21)25;1-28(2,16-32-26(38)18-9-11-19(12-10-18)34-24(37)8-5-13-36)17-33-27-31-15-22(29)25(35-27)21-14-30-23-7-4-3-6-20(21)23/h5-12,14-16,18H,13,17,19-20H2,1-4H3,(H,34,40)(H,36,39)(H,33,35,37);3-12,14-15,30,36H,13,16-17H2,1-2H3,(H,32,38)(H,34,37)(H,31,33,35)/b10-7+;8-5+
InChIKeyBWJWDQPKYSTIGN-JBSDEYGOSA-N
MW1092.15 g/mol
LogP9.68
Rot. Bonds21

About N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide

N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide (PubChem CID 157483151) has the molecular formula C59H64Cl2N12O5 and a molecular weight of 1092.15 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
PubChem CID157483151
Molecular FormulaC59H64Cl2N12O5
Molecular Weight1092.15 g/mol
Exact Mass1090.45
IUPAC NameN-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
SMILESCC(C)(CNC(=O)c1ccc(NC(=O)/C=C/CO)cc1)CNc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NCC(C)(C)CNc2ncc(Cl)c(C3=CCc4ccccc43)n2)cc1
InChIInChI=1S/C31H35ClN6O2.C28H29ClN6O3/c1-31(2,19-34-29(40)22-11-14-23(15-12-22)36-27(39)10-7-17-38(3)4)20-35-30-33-18-26(32)28(37-30)25-16-13-21-8-5-6-9-24(21)25;1-28(2,16-32-26(38)18-9-11-19(12-10-18)34-24(37)8-5-13-36)17-33-27-31-15-22(29)25(35-27)21-14-30-23-7-4-3-6-20(21)23/h5-12,14-16,18H,13,17,19-20H2,1-4H3,(H,34,40)(H,36,39)(H,33,35,37);3-12,14-15,30,36H,13,16-17H2,1-2H3,(H,32,38)(H,34,37)(H,31,33,35)/b10-7+;8-5+
InChIKeyBWJWDQPKYSTIGN-JBSDEYGOSA-N
XLogP9.68
TPSA231.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001092.15
LogP ≤ 59.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide with MolForge

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Related Compounds

N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154953380
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
CID 158406852
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane
CID 160892215
(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 170699203
4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 159877554
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide (CID 157483151) is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide is CC(C)(CNC(=O)c1ccc(NC(=O)/C=C/CO)cc1)CNc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NCC(C)(C)CNc2ncc(Cl)c(C3=CCc4ccccc43)n2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide?
The InChIKey is BWJWDQPKYSTIGN-JBSDEYGOSA-N. The full InChI is InChI=1S/C31H35ClN6O2.C28H29ClN6O3/c1-31(2,19-34-29(40)22-11-14-23(15-12-22)36-27(39)10-7-17-38(3)4)20-35-30-33-18-26(32)28(37-30)25-16-13-21-8-5-6-9-24(21)25;1-28(2,16-32-26(38)18-9-11-19(12-10-18)34-24(37)8-5-13-36)17-33-27-31-15-22(29)25(35-27)21-14-30-23-7-4-3-6-20(21)23/h5-12,14-16,18H,13,17,19-20H2,1-4H3,(H,34,40)(H,36,39)(H,33,35,37);3-12,14-15,30,36H,13,16-17H2,1-2H3,(H,32,38)(H,34,37)(H,31,33,35)/b10-7+;8-5+.
What are the key properties of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide?
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide has a molecular weight of 1092.15 g/mol, XLogP of 9.68, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide is sourced from PubChem (CID 157483151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).