2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C16H18ClN5O — CID 72877783

IUPAC2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)Nc1cccnc1Cl)C2
InChIInChI=1S/C16H18ClN5O/c1-16(2,3)14-19-7-10-8-22(9-12(10)20-14)15(23)21-11-5-4-6-18-13(11)17/h4-7H,8-9H2,1-3H3,(H,21,23)
InChIKeyCGNAZULLWDFNHL-UHFFFAOYSA-N
MW331.81 g/mol
LogP3.37
Rot. Bonds1

About 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 72877783) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID72877783
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)Nc1cccnc1Cl)C2
InChIInChI=1S/C16H18ClN5O/c1-16(2,3)14-19-7-10-8-22(9-12(10)20-14)15(23)21-11-5-4-6-18-13(11)17/h4-7H,8-9H2,1-3H3,(H,21,23)
InChIKeyCGNAZULLWDFNHL-UHFFFAOYSA-N
XLogP3.37
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,3-dimethylindol-2-yl)methanone
CID 56750793
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 56744355
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
CID 95228878
N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108517054
N-(5-chloro-2-methoxyphenyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 121191199
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
CID 56745016
3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one
CID 72875935
3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 56755881

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 72877783) is 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(C)(C)c1ncc2c(n1)CN(C(=O)Nc1cccnc1Cl)C2.
What is the InChIKey of 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is CGNAZULLWDFNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-16(2,3)14-19-7-10-8-22(9-12(10)20-14)15(23)21-11-5-4-6-18-13(11)17/h4-7H,8-9H2,1-3H3,(H,21,23).
What are the key properties of 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 331.81 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 72877783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).