2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H23N5O — CID 135944741

IUPAC2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c[nH]c3ncccc13)CC2
InChIInChI=1S/C19H23N5O/c1-19(2,3)18-22-15-6-8-24(11-14(15)17(25)23-18)10-12-9-21-16-13(12)5-4-7-20-16/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,20,21)(H,22,23,25)
InChIKeyDFNKWDRHFMWPFV-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.50
Rot. Bonds2

About 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944741) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944741
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c[nH]c3ncccc13)CC2
InChIInChI=1S/C19H23N5O/c1-19(2,3)18-22-15-6-8-24(11-14(15)17(25)23-18)10-12-9-21-16-13(12)5-4-7-20-16/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,20,21)(H,22,23,25)
InChIKeyDFNKWDRHFMWPFV-UHFFFAOYSA-N
XLogP2.50
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916689
6-[(7-methyl-1H-indol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861674
2-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918606
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943881
6-[(2-bromo-4-methylphenyl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917369
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942423
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944741) is 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c[nH]c3ncccc13)CC2.
What is the InChIKey of 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DFNKWDRHFMWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-19(2,3)18-22-15-6-8-24(11-14(15)17(25)23-18)10-12-9-21-16-13(12)5-4-7-20-16/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,20,21)(H,22,23,25).
What are the key properties of 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.43 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).