(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C16H17ClN4O — CID 56741818

IUPAC(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1cncc(Cl)c1)C2
InChIInChI=1S/C16H17ClN4O/c1-10(2)3-15-19-6-12-8-21(9-14(12)20-15)16(22)11-4-13(17)7-18-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNKQXSZRXOFZRLM-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.88
Rot. Bonds3

About (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 56741818) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
PubChem CID56741818
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1cncc(Cl)c1)C2
InChIInChI=1S/C16H17ClN4O/c1-10(2)3-15-19-6-12-8-21(9-14(12)20-15)16(22)11-4-13(17)7-18-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNKQXSZRXOFZRLM-UHFFFAOYSA-N
XLogP2.88
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56742347
2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56760210
2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
CID 56741221
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753171
1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 118765571
(1-cyclopropylpyrrol-2-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 118793271
(2-ethoxyphenyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753877
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56749440
2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56752405
2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56756936
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
CID 56739104
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 95226511

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The IUPAC name of (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 56741818) is (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is CC(C)Cc1ncc2c(n1)CN(C(=O)c1cncc(Cl)c1)C2.
What is the InChIKey of (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The InChIKey is NKQXSZRXOFZRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-10(2)3-15-19-6-12-8-21(9-14(12)20-15)16(22)11-4-13(17)7-18-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
(5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 316.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 56741818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).