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

C27H31N7O — CID 142751205

IUPAC2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ncc(-c3cnn(CC(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C27H31N7O/c1-18(2)16-34-17-21(14-30-34)25-15-29-27(32-22-5-4-6-24(12-22)35-3)33-26(25)31-23-8-7-19-9-10-28-13-20(19)11-23/h4-8,11-12,14-15,17-18,28H,9-10,13,16H2,1-3H3,(H2,29,31,32,33)
InChIKeyJXMVPCLSCZWMLY-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.14
Rot. Bonds8

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

2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751205) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID142751205
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ncc(-c3cnn(CC(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C27H31N7O/c1-18(2)16-34-17-21(14-30-34)25-15-29-27(32-22-5-4-6-24(12-22)35-3)33-26(25)31-23-8-7-19-9-10-28-13-20(19)11-23/h4-8,11-12,14-15,17-18,28H,9-10,13,16H2,1-3H3,(H2,29,31,32,33)
InChIKeyJXMVPCLSCZWMLY-UHFFFAOYSA-N
XLogP5.14
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751205) is 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cccc(Nc2ncc(-c3cnn(CC(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1.
What is the InChIKey of 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is JXMVPCLSCZWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-18(2)16-34-17-21(14-30-34)25-15-29-27(32-22-5-4-6-24(12-22)35-3)33-26(25)31-23-8-7-19-9-10-28-13-20(19)11-23/h4-8,11-12,14-15,17-18,28H,9-10,13,16H2,1-3H3,(H2,29,31,32,33).
What are the key properties of 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 469.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).