5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H36ClN5O4S — CID 122187042

IUPAC5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1CCOCC1)C2
InChIInChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)27-9-5-4-8-24(27)32-28-23(30)17-31-29(34-28)33-25-15-20-7-6-12-35(22-10-13-39-14-11-22)18-21(20)16-26(25)38-3/h4-5,8-9,15-17,19,22H,6-7,10-14,18H2,1-3H3,(H2,31,32,33,34)
InChIKeyUCEAVAQSKJVJFP-UHFFFAOYSA-N
MW586.16 g/mol
LogP5.74
Rot. Bonds8

About 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 122187042) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID122187042
Molecular FormulaC29H36ClN5O4S
Molecular Weight586.16 g/mol
Exact Mass585.22
IUPAC Name5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1CCOCC1)C2
InChIInChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)27-9-5-4-8-24(27)32-28-23(30)17-31-29(34-28)33-25-15-20-7-6-12-35(22-10-13-39-14-11-22)18-21(20)16-26(25)38-3/h4-5,8-9,15-17,19,22H,6-7,10-14,18H2,1-3H3,(H2,31,32,33,34)
InChIKeyUCEAVAQSKJVJFP-UHFFFAOYSA-N
XLogP5.74
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 122187042) is 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1CCOCC1)C2.
What is the InChIKey of 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UCEAVAQSKJVJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)27-9-5-4-8-24(27)32-28-23(30)17-31-29(34-28)33-25-15-20-7-6-12-35(22-10-13-39-14-11-22)18-21(20)16-26(25)38-3/h4-5,8-9,15-17,19,22H,6-7,10-14,18H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 586.16 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122187042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).