2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid

C17H20N4O2 — CID 56756160

IUPAC2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIInChI=1S/C17H20N4O2/c1-10-5-6-12(15(22)23)14(19-10)21-8-11-7-18-16(17(2,3)4)20-13(11)9-21/h5-7H,8-9H2,1-4H3,(H,22,23)
InChIKeyVQIADSRCCQVJPD-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.70
Rot. Bonds2

About 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid

2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid (PubChem CID 56756160) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid
PubChem CID56756160
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIInChI=1S/C17H20N4O2/c1-10-5-6-12(15(22)23)14(19-10)21-8-11-7-18-16(17(2,3)4)20-13(11)9-21/h5-7H,8-9H2,1-4H3,(H,22,23)
InChIKeyVQIADSRCCQVJPD-UHFFFAOYSA-N
XLogP2.70
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid (CID 56756160) is 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2Cc3cnc(C(C)(C)C)nc3C2)n1.
What is the InChIKey of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid?
The InChIKey is VQIADSRCCQVJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-5-6-12(15(22)23)14(19-10)21-8-11-7-18-16(17(2,3)4)20-13(11)9-21/h5-7H,8-9H2,1-4H3,(H,22,23).
What are the key properties of 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid?
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 56756160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).