5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine

C25H28ClN5O2S — CID 90655792

IUPAC5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
SMILESCC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)cc21
InChIInChI=1S/C25H28ClN5O2S/c1-16-15-31(2)12-11-17-7-8-18(13-20(16)17)28-25-27-14-21(26)24(30-25)29-22-5-3-4-6-23(22)34(32,33)19-9-10-19/h3-8,13-14,16,19H,9-12,15H2,1-2H3,(H2,27,28,29,30)
InChIKeyDWSUPVLNYBTFKY-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.14
Rot. Bonds6

About 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine (PubChem CID 90655792) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
PubChem CID90655792
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
SMILESCC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)cc21
InChIInChI=1S/C25H28ClN5O2S/c1-16-15-31(2)12-11-17-7-8-18(13-20(16)17)28-25-27-14-21(26)24(30-25)29-22-5-3-4-6-23(22)34(32,33)19-9-10-19/h3-8,13-14,16,19H,9-12,15H2,1-2H3,(H2,27,28,29,30)
InChIKeyDWSUPVLNYBTFKY-UHFFFAOYSA-N
XLogP5.14
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine (CID 90655792) is 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine is CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)cc21.
What is the InChIKey of 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is DWSUPVLNYBTFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-16-15-31(2)12-11-17-7-8-18(13-20(16)17)28-25-27-14-21(26)24(30-25)29-22-5-3-4-6-23(22)34(32,33)19-9-10-19/h3-8,13-14,16,19H,9-12,15H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 498.05 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90655792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).