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

C26H32ClN5O3S — CID 122186943

IUPAC5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1
InChIInChI=1S/C26H32ClN5O3S/c1-5-32-12-10-18-14-22(23(35-4)15-19(18)11-13-32)30-26-28-16-20(27)25(31-26)29-21-8-6-7-9-24(21)36(33,34)17(2)3/h6-9,14-17H,5,10-13H2,1-4H3,(H2,28,29,30,31)
InChIKeyHULMBKWINBUXAH-UHFFFAOYSA-N
MW530.09 g/mol
LogP5.23
Rot. Bonds8

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

5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 122186943) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID122186943
Molecular FormulaC26H32ClN5O3S
Molecular Weight530.09 g/mol
Exact Mass529.19
IUPAC Name5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1
InChIInChI=1S/C26H32ClN5O3S/c1-5-32-12-10-18-14-22(23(35-4)15-19(18)11-13-32)30-26-28-16-20(27)25(31-26)29-21-8-6-7-9-24(21)36(33,34)17(2)3/h6-9,14-17H,5,10-13H2,1-4H3,(H2,28,29,30,31)
InChIKeyHULMBKWINBUXAH-UHFFFAOYSA-N
XLogP5.23
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-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-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 122186943) is 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1.
What is the InChIKey of 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HULMBKWINBUXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-5-32-12-10-18-14-22(23(35-4)15-19(18)11-13-32)30-26-28-16-20(27)25(31-26)29-21-8-6-7-9-24(21)36(33,34)17(2)3/h6-9,14-17H,5,10-13H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 530.09 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122186943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).