7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one

C24H26ClN5O4S — CID 122186934

IUPAC7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCNC2=O
InChIInChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-11-15-7-6-10-26-23(31)16(15)12-20(19)34-3/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyZNLXCLMQEIQSAS-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.48
Rot. Bonds7

About 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one

7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 122186934) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID122186934
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Name7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCNC2=O
InChIInChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-11-15-7-6-10-26-23(31)16(15)12-20(19)34-3/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyZNLXCLMQEIQSAS-UHFFFAOYSA-N
XLogP4.48
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 122186934) is 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCNC2=O.
What is the InChIKey of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is ZNLXCLMQEIQSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-11-15-7-6-10-26-23(31)16(15)12-20(19)34-3/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 516.02 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 122186934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).