5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C25H30ClN5O3S — CID 129048445

IUPAC5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2(C)C
InChIInChI=1S/C25H30ClN5O3S/c1-15(2)35(32,33)22-9-7-6-8-19(22)29-23-18(26)14-27-24(31-23)30-20-12-16-10-11-28-25(3,4)17(16)13-21(20)34-5/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,29,30,31)
InChIKeyXBJYPECXRASMSS-UHFFFAOYSA-N
MW516.07 g/mol
LogP5.19
Rot. Bonds7

About 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129048445) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129048445
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2(C)C
InChIInChI=1S/C25H30ClN5O3S/c1-15(2)35(32,33)22-9-7-6-8-19(22)29-23-18(26)14-27-24(31-23)30-20-12-16-10-11-28-25(3,4)17(16)13-21(20)34-5/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,29,30,31)
InChIKeyXBJYPECXRASMSS-UHFFFAOYSA-N
XLogP5.19
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127031879
5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134433202
5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048550
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127032117
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one;2-[(E)-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-ylidene]amino]guanidine
CID 172982117
5-chloro-2-N-(6-methoxy-2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048521
2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide
CID 158156752
5-chloro-2-N-(2-ethyl-1,1-dimethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048560
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129048445) is 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2(C)C.
What is the InChIKey of 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is XBJYPECXRASMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-15(2)35(32,33)22-9-7-6-8-19(22)29-23-18(26)14-27-24(31-23)30-20-12-16-10-11-28-25(3,4)17(16)13-21(20)34-5/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,29,30,31).
What are the key properties of 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 516.07 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129048445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).