2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H23N7O — CID 72879342

IUPAC2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)N3Cc4cnc(CC(C)C)nc4C3)cc2)n[nH]1
InChIInChI=1S/C20H23N7O/c1-12(2)8-18-21-9-15-10-27(11-17(15)24-18)20(28)23-16-6-4-14(5-7-16)19-22-13(3)25-26-19/h4-7,9,12H,8,10-11H2,1-3H3,(H,23,28)(H,22,25,26)
InChIKeyGBVPVCJMFMRYIU-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.32
Rot. Bonds4

About 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 72879342) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID72879342
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)N3Cc4cnc(CC(C)C)nc4C3)cc2)n[nH]1
InChIInChI=1S/C20H23N7O/c1-12(2)8-18-21-9-15-10-27(11-17(15)24-18)20(28)23-16-6-4-14(5-7-16)19-22-13(3)25-26-19/h4-7,9,12H,8,10-11H2,1-3H3,(H,23,28)(H,22,25,26)
InChIKeyGBVPVCJMFMRYIU-UHFFFAOYSA-N
XLogP3.32
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 72879342) is 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1nc(-c2ccc(NC(=O)N3Cc4cnc(CC(C)C)nc4C3)cc2)n[nH]1.
What is the InChIKey of 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is GBVPVCJMFMRYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-12(2)8-18-21-9-15-10-27(11-17(15)24-18)20(28)23-16-6-4-14(5-7-16)19-22-13(3)25-26-19/h4-7,9,12H,8,10-11H2,1-3H3,(H,23,28)(H,22,25,26).
What are the key properties of 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 72879342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).