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

C25H30ClN5O3S — CID 129048509

IUPAC5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIInChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-13-22(34-4)21(12-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30)
InChIKeyPZTJLNNIRUUCFF-UHFFFAOYSA-N
MW516.07 g/mol
LogP5.19
Rot. Bonds8

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

5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129048509) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129048509
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIInChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-13-22(34-4)21(12-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30)
InChIKeyPZTJLNNIRUUCFF-UHFFFAOYSA-N
XLogP5.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-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-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129048509) is 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1.
What is the InChIKey of 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PZTJLNNIRUUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-13-22(34-4)21(12-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 516.07 g/mol, XLogP of 5.19, 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-(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129048509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).