7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine

C22H21N5O2S — CID 91800632

IUPAC7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIInChI=1S/C22H21N5O2S/c1-13(2)30(28,29)16-6-3-14(4-7-16)19-12-26-21(23)18-11-15(5-8-17(18)19)20-9-10-25-22(24)27-20/h3-13H,1-2H3,(H2,23,26)(H2,24,25,27)
InChIKeyJKLFMDIFCMALPK-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.71
Rot. Bonds4

About 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine

7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine (PubChem CID 91800632) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
PubChem CID91800632
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIInChI=1S/C22H21N5O2S/c1-13(2)30(28,29)16-6-3-14(4-7-16)19-12-26-21(23)18-11-15(5-8-17(18)19)20-9-10-25-22(24)27-20/h3-13H,1-2H3,(H2,23,26)(H2,24,25,27)
InChIKeyJKLFMDIFCMALPK-UHFFFAOYSA-N
XLogP3.71
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
CID 16750106
6-Methyl-7-(4-methylsulfonylphenyl)quinazoline-2,4-diamine
CID 56666218
N1-(7-(4-(methylthio)phenyl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10215165
7-methyl-N-(5-methyl-2-phenylsulfanyl-phenyl)-1,8-naphthyridin-4-amine
CID 16214862
3-(2-Methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
3-(6-Methyl-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311392
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
(1S)-1-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 142424020
6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
CID 164514641
Pyrido(2,3-d)pyrimidine-2,4-diamine, 5-methyl-6-(((4-methylphenyl)thio)methyl)-
CID 464980
N-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
4-[2-[(2-Pyridin-3-ylquinazolin-4-yl)amino]ethyl]benzenesulfonamide
CID 2465038

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine?
The IUPAC name of 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine (CID 91800632) is 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine.
What is the SMILES notation for 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine?
The canonical SMILES for 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1.
What is the InChIKey of 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine?
The InChIKey is JKLFMDIFCMALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13(2)30(28,29)16-6-3-14(4-7-16)19-12-26-21(23)18-11-15(5-8-17(18)19)20-9-10-25-22(24)27-20/h3-13H,1-2H3,(H2,23,26)(H2,24,25,27).
What are the key properties of 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine?
7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine has a molecular weight of 419.51 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 91800632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).