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

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

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Related Compounds

Xanthinol Nicotinate
CID 9912
Imidazo[1,2-a]pyridine-8-carboxylic acid
CID 11715357
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Imidazo(1,2-a)pyridine-6-carboxylic acid, 3-(2-(dimethylamino)-2-oxoethyl)-2-(4-methylphenyl)-
CID 13691338
2-(1-methyl-1H-imidazol-4-yl)pyridine-4-carboxylic acid
CID 86268882
2-(2,5-Dimethylpyrrol-1-yl)pyridine-3-carboxylic acid
CID 63653569
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
CID 44320733
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 20887719
6-[[1-[4-(Hexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523067
6-[[1-[4-(Heptylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523069

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).