2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide

C27H25ClN4O2S — CID 143383982

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide
SMILESNc1nccc2cc(NC(C(=O)NCc3ccccc3S(=O)C3CC3)c3cccc(Cl)c3)ccc12
InChIInChI=1S/C27H25ClN4O2S/c28-20-6-3-5-18(14-20)25(32-21-8-11-23-17(15-21)12-13-30-26(23)29)27(33)31-16-19-4-1-2-7-24(19)35(34)22-9-10-22/h1-8,11-15,22,25,32H,9-10,16H2,(H2,29,30)(H,31,33)
InChIKeyXUBWRMAZHFZUSV-UHFFFAOYSA-N
MW505.04 g/mol
LogP5.21
Rot. Bonds8

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide (PubChem CID 143383982) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide
PubChem CID143383982
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide
SMILESNc1nccc2cc(NC(C(=O)NCc3ccccc3S(=O)C3CC3)c3cccc(Cl)c3)ccc12
InChIInChI=1S/C27H25ClN4O2S/c28-20-6-3-5-18(14-20)25(32-21-8-11-23-17(15-21)12-13-30-26(23)29)27(33)31-16-19-4-1-2-7-24(19)35(34)22-9-10-22/h1-8,11-15,22,25,32H,9-10,16H2,(H2,29,30)(H,31,33)
InChIKeyXUBWRMAZHFZUSV-UHFFFAOYSA-N
XLogP5.21
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide (CID 143383982) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide is Nc1nccc2cc(NC(C(=O)NCc3ccccc3S(=O)C3CC3)c3cccc(Cl)c3)ccc12.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide?
The InChIKey is XUBWRMAZHFZUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c28-20-6-3-5-18(14-20)25(32-21-8-11-23-17(15-21)12-13-30-26(23)29)27(33)31-16-19-4-1-2-7-24(19)35(34)22-9-10-22/h1-8,11-15,22,25,32H,9-10,16H2,(H2,29,30)(H,31,33).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide has a molecular weight of 505.04 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide is sourced from PubChem (CID 143383982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).