2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C14H12ClFN4O — CID 162767131

IUPAC2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c(F)c1
InChIInChI=1S/C14H12ClFN4O/c1-7-2-3-8(10(16)4-7)6-20-11(21)5-9-12(15)18-14(17)19-13(9)20/h2-4H,5-6H2,1H3,(H2,17,18,19)
InChIKeyFBDCUGDNQVNZDP-UHFFFAOYSA-N
MW306.73 g/mol
LogP2.25
Rot. Bonds2

About 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767131) has the molecular formula C14H12ClFN4O and a molecular weight of 306.73 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767131
Molecular FormulaC14H12ClFN4O
Molecular Weight306.73 g/mol
Exact Mass306.07
IUPAC Name2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c(F)c1
InChIInChI=1S/C14H12ClFN4O/c1-7-2-3-8(10(16)4-7)6-20-11(21)5-9-12(15)18-14(17)19-13(9)20/h2-4H,5-6H2,1H3,(H2,17,18,19)
InChIKeyFBDCUGDNQVNZDP-UHFFFAOYSA-N
XLogP2.25
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767096
2-amino-4-chloro-7-[(3,4-dichlorophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767109
2-amino-6-chloro-9-[(2-fluoro-4-methylphenyl)methyl]-7H-purin-8-one
CID 162767127
2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767101
2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767113
2-(3-fluorophenyl)-4-methyl-7-propyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014141
2-(4-fluorophenyl)-7-isobutyl-4-methyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014138
2-(3-chlorophenyl)-4-methyl-7-propyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53147485
2-(4-fluorophenyl)-4-methyl-7-propyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53193698
7-ethyl-2-(4-fluorophenyl)-4-methyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53193699
4-methyl-2-(4-methylphenyl)-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014139
2-(3-fluorophenyl)-7-isobutyl-4-methyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014142

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767131) is 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c(F)c1.
What is the InChIKey of 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FBDCUGDNQVNZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O/c1-7-2-3-8(10(16)4-7)6-20-11(21)5-9-12(15)18-14(17)19-13(9)20/h2-4H,5-6H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 306.73 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).