5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C29H35N7 — CID 142751245

IUPAC5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCC(C)Cn1cc(-c2cnc(Nc3ccccc3C(C)C)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C29H35N7/c1-19(2)17-36-18-23(15-32-36)26-16-31-29(34-27-8-6-5-7-25(27)20(3)4)35-28(26)33-24-10-9-21-11-12-30-14-22(21)13-24/h5-10,13,15-16,18-20,30H,11-12,14,17H2,1-4H3,(H2,31,33,34,35)
InChIKeyBJCULEQWJQFZCS-UHFFFAOYSA-N
MW481.65 g/mol
LogP6.25
Rot. Bonds8

About 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751245) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID142751245
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCC(C)Cn1cc(-c2cnc(Nc3ccccc3C(C)C)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C29H35N7/c1-19(2)17-36-18-23(15-32-36)26-16-31-29(34-27-8-6-5-7-25(27)20(3)4)35-28(26)33-24-10-9-21-11-12-30-14-22(21)13-24/h5-10,13,15-16,18-20,30H,11-12,14,17H2,1-4H3,(H2,31,33,34,35)
InChIKeyBJCULEQWJQFZCS-UHFFFAOYSA-N
XLogP6.25
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751245) is 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is CC(C)Cn1cc(-c2cnc(Nc3ccccc3C(C)C)nc2Nc2ccc3c(c2)CNCC3)cn1.
What is the InChIKey of 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is BJCULEQWJQFZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c1-19(2)17-36-18-23(15-32-36)26-16-31-29(34-27-8-6-5-7-25(27)20(3)4)35-28(26)33-24-10-9-21-11-12-30-14-22(21)13-24/h5-10,13,15-16,18-20,30H,11-12,14,17H2,1-4H3,(H2,31,33,34,35).
What are the key properties of 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 481.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).