2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C24H25N7O — CID 142751238

IUPAC2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C24H25N7O/c1-31-15-18(13-27-31)22-14-26-24(29-19-4-3-5-21(11-19)32-2)30-23(22)28-20-7-6-16-8-9-25-12-17(16)10-20/h3-7,10-11,13-15,25H,8-9,12H2,1-2H3,(H2,26,28,29,30)
InChIKeyVNSWFLNAZASTCI-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.02
Rot. Bonds6

About 2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751238) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID142751238
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C24H25N7O/c1-31-15-18(13-27-31)22-14-26-24(29-19-4-3-5-21(11-19)32-2)30-23(22)28-20-7-6-16-8-9-25-12-17(16)10-20/h3-7,10-11,13-15,25H,8-9,12H2,1-2H3,(H2,26,28,29,30)
InChIKeyVNSWFLNAZASTCI-UHFFFAOYSA-N
XLogP4.02
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.02
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-methylpyrazol-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-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751238) is 2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cccc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1.
What is the InChIKey of 2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is VNSWFLNAZASTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-31-15-18(13-27-31)22-14-26-24(29-19-4-3-5-21(11-19)32-2)30-23(22)28-20-7-6-16-8-9-25-12-17(16)10-20/h3-7,10-11,13-15,25H,8-9,12H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 427.51 g/mol, XLogP of 4.02, 6 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-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).