5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid

C20H20ClN7O3 — CID 123433099

IUPAC5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCN1CCc2ccc(Nc3ncc(Cl)c(Nc4c(C(=O)O)cnn4C)n3)cc2CC1=O
InChIInChI=1S/C20H20ClN7O3/c1-27-6-5-11-3-4-13(7-12(11)8-16(27)29)24-20-22-10-15(21)17(26-20)25-18-14(19(30)31)9-23-28(18)2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,30,31)(H2,22,24,25,26)
InChIKeyBFQQSWGBYCQOIP-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.61
Rot. Bonds5

About 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid

5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 123433099) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid
PubChem CID123433099
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC Name5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCN1CCc2ccc(Nc3ncc(Cl)c(Nc4c(C(=O)O)cnn4C)n3)cc2CC1=O
InChIInChI=1S/C20H20ClN7O3/c1-27-6-5-11-3-4-13(7-12(11)8-16(27)29)24-20-22-10-15(21)17(26-20)25-18-14(19(30)31)9-23-28(18)2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,30,31)(H2,22,24,25,26)
InChIKeyBFQQSWGBYCQOIP-UHFFFAOYSA-N
XLogP2.61
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
CID 123926010
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
CID 66830020
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-5-(dimethylamino)-N-methylbenzamide
CID 87458019
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 66830286
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 66830341
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid (CID 123433099) is 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid is CN1CCc2ccc(Nc3ncc(Cl)c(Nc4c(C(=O)O)cnn4C)n3)cc2CC1=O.
What is the InChIKey of 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is BFQQSWGBYCQOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c1-27-6-5-11-3-4-13(7-12(11)8-16(27)29)24-20-22-10-15(21)17(26-20)25-18-14(19(30)31)9-23-28(18)2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,30,31)(H2,22,24,25,26).
What are the key properties of 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid?
5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 441.88 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 123433099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).