1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid

C68H80Cl2N18O8 — CID 87458226

IUPAC1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)O)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)O)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2
InChIInChI=1S/2C34H40ClN9O4/c2*1-41(2)31(45)21-42-13-7-23-17-28(30(48-3)18-24(23)8-14-42)39-34-36-20-26(35)32(40-34)38-27-6-5-25(19-29(27)44-12-4-11-37-44)43-15-9-22(10-16-43)33(46)47/h2*4-6,11-12,17-20,22H,7-10,13-16,21H2,1-3H3,(H,46,47)(H2,36,38,39,40)
InChIKeyWROQODOLDBGBMZ-UHFFFAOYSA-N
MW1348.41 g/mol
LogP9.20
Rot. Bonds20

About 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid

1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid (PubChem CID 87458226) has the molecular formula C68H80Cl2N18O8 and a molecular weight of 1348.41 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid
PubChem CID87458226
Molecular FormulaC68H80Cl2N18O8
Molecular Weight1348.41 g/mol
Exact Mass1346.58
IUPAC Name1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)O)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)O)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2
InChIInChI=1S/2C34H40ClN9O4/c2*1-41(2)31(45)21-42-13-7-23-17-28(30(48-3)18-24(23)8-14-42)39-34-36-20-26(35)32(40-34)38-27-6-5-25(19-29(27)44-12-4-11-37-44)43-15-9-22(10-16-43)33(46)47/h2*4-6,11-12,17-20,22H,7-10,13-16,21H2,1-3H3,(H,46,47)(H2,36,38,39,40)
InChIKeyWROQODOLDBGBMZ-UHFFFAOYSA-N
XLogP9.20
TPSA281.96 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001348.41
LogP ≤ 59.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[8-[[5-chloro-4-(4-methoxy-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 66830599
2-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 66830131
5-chloro-2-N-[3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
CID 131729587
2-[8-[[5-chloro-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylanilino]pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 67263823
2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
CID 66830538
2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
CID 175455855
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 169086959
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 66829978
N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264465
N-[5-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165117089

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid (CID 87458226) is 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)O)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)O)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2.
What is the InChIKey of 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid?
The InChIKey is WROQODOLDBGBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H40ClN9O4/c2*1-41(2)31(45)21-42-13-7-23-17-28(30(48-3)18-24(23)8-14-42)39-34-36-20-26(35)32(40-34)38-27-6-5-25(19-29(27)44-12-4-11-37-44)43-15-9-22(10-16-43)33(46)47/h2*4-6,11-12,17-20,22H,7-10,13-16,21H2,1-3H3,(H,46,47)(H2,36,38,39,40).
What are the key properties of 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid?
1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid has a molecular weight of 1348.41 g/mol, XLogP of 9.20, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87458226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).