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

C24H26ClN5O4S — CID 122186936

IUPAC8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2
InChIInChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-7-5-4-6-18(21)28-23-17(25)13-27-24(30-23)29-19-10-15-8-9-26-22(31)12-16(15)11-20(19)34-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyOIPVNLQCUGTYJW-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.02
Rot. Bonds7

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

8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one (PubChem CID 122186936) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
PubChem CID122186936
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Name8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2
InChIInChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-7-5-4-6-18(21)28-23-17(25)13-27-24(30-23)29-19-10-15-8-9-26-22(31)12-16(15)11-20(19)34-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyOIPVNLQCUGTYJW-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The IUPAC name of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one (CID 122186936) is 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one.
What is the SMILES notation for 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The canonical SMILES for 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2.
What is the InChIKey of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The InChIKey is OIPVNLQCUGTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-7-5-4-6-18(21)28-23-17(25)13-27-24(30-23)29-19-10-15-8-9-26-22(31)12-16(15)11-20(19)34-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one has a molecular weight of 516.02 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one is sourced from PubChem (CID 122186936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).