2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one

C21H18ClFN4O2 — CID 171062884

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3nc(-c4nc(Cl)ncc4F)ccc3C2(C)C)cc1
InChIInChI=1S/C21H18ClFN4O2/c1-21(2)14-8-9-16(18-15(23)10-24-20(22)26-18)25-17(14)19(28)27(21)11-12-4-6-13(29-3)7-5-12/h4-10H,11H2,1-3H3
InChIKeyPPJKUTMCUYUIMG-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.23
Rot. Bonds4

About 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one

2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one (PubChem CID 171062884) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
PubChem CID171062884
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3nc(-c4nc(Cl)ncc4F)ccc3C2(C)C)cc1
InChIInChI=1S/C21H18ClFN4O2/c1-21(2)14-8-9-16(18-15(23)10-24-20(22)26-18)25-17(14)19(28)27(21)11-12-4-6-13(29-3)7-5-12/h4-10H,11H2,1-3H3
InChIKeyPPJKUTMCUYUIMG-UHFFFAOYSA-N
XLogP4.23
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one (CID 171062884) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one is COc1ccc(CN2C(=O)c3nc(-c4nc(Cl)ncc4F)ccc3C2(C)C)cc1.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
The InChIKey is PPJKUTMCUYUIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-21(2)14-8-9-16(18-15(23)10-24-20(22)26-18)25-17(14)19(28)27(21)11-12-4-6-13(29-3)7-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one has a molecular weight of 412.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 171062884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).