5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C23H26ClN5O3S — CID 129048469

IUPAC5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2
InChIInChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyZTQDHDMZXGLFHJ-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.45
Rot. Bonds7

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

5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129048469) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129048469
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2
InChIInChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyZTQDHDMZXGLFHJ-UHFFFAOYSA-N
XLogP4.45
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 122186943
CID 122186943
CID 122186945
CID 122186945
CID 122186946
CID 122186946
CID 122186949
CID 122186949
CID 122187040
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CID 122187042
CID 122187042
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CID 127030999

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129048469) is 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2.
What is the InChIKey of 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZTQDHDMZXGLFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 488.01 g/mol, XLogP of 4.45, 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-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129048469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).