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

C29H33ClN8O3 — CID 66830599

IUPAC2-[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
SMILESCOc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(-n2cccn2)c1
InChIInChI=1S/C29H33ClN8O3/c1-36(2)27(39)18-37-12-8-19-14-24(26(41-4)15-20(19)9-13-37)34-29-31-17-22(30)28(35-29)33-23-7-6-21(40-3)16-25(23)38-11-5-10-32-38/h5-7,10-11,14-17H,8-9,12-13,18H2,1-4H3,(H2,31,33,34,35)
InChIKeyTZLFTYUOMQADPW-UHFFFAOYSA-N
MW577.09 g/mol
LogP4.31
Rot. Bonds9

About 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

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 (PubChem CID 66830599) has the molecular formula C29H33ClN8O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID66830599
Molecular FormulaC29H33ClN8O3
Molecular Weight577.09 g/mol
Exact Mass576.24
IUPAC Name2-[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
SMILESCOc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(-n2cccn2)c1
InChIInChI=1S/C29H33ClN8O3/c1-36(2)27(39)18-37-12-8-19-14-24(26(41-4)15-20(19)9-13-37)34-29-31-17-22(30)28(35-29)33-23-7-6-21(40-3)16-25(23)38-11-5-10-32-38/h5-7,10-11,14-17H,8-9,12-13,18H2,1-4H3,(H2,31,33,34,35)
InChIKeyTZLFTYUOMQADPW-UHFFFAOYSA-N
XLogP4.31
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.09
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-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-[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-[[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-[5-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165117089
3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66830097
7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane
CID 170078259
5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 170078612
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(-n2cccn2)c1.
What is the InChIKey of 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?
The InChIKey is TZLFTYUOMQADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O3/c1-36(2)27(39)18-37-12-8-19-14-24(26(41-4)15-20(19)9-13-37)34-29-31-17-22(30)28(35-29)33-23-7-6-21(40-3)16-25(23)38-11-5-10-32-38/h5-7,10-11,14-17H,8-9,12-13,18H2,1-4H3,(H2,31,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 577.09 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66830599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).