7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one

C27H24FN5O3 — CID 178177104

IUPAC7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one
SMILESCOc1cn(-c2ccccc2)c(=O)c2c(F)c(-c3cn(C4CC(CO)C4)c4ncnc(N)c34)ccc12
InChIInChI=1S/C27H24FN5O3/c1-36-21-12-33(16-5-3-2-4-6-16)27(35)22-19(21)8-7-18(24(22)28)20-11-32(17-9-15(10-17)13-34)26-23(20)25(29)30-14-31-26/h2-8,11-12,14-15,17,34H,9-10,13H2,1H3,(H2,29,30,31)
InChIKeySVNYZRWZTIMBSW-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.08
Rot. Bonds5

About 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one

7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one (PubChem CID 178177104) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one
PubChem CID178177104
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Name7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one
SMILESCOc1cn(-c2ccccc2)c(=O)c2c(F)c(-c3cn(C4CC(CO)C4)c4ncnc(N)c34)ccc12
InChIInChI=1S/C27H24FN5O3/c1-36-21-12-33(16-5-3-2-4-6-16)27(35)22-19(21)8-7-18(24(22)28)20-11-32(17-9-15(10-17)13-34)26-23(20)25(29)30-14-31-26/h2-8,11-12,14-15,17,34H,9-10,13H2,1H3,(H2,29,30,31)
InChIKeySVNYZRWZTIMBSW-UHFFFAOYSA-N
XLogP4.08
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one
CID 178177000
7-[4-amino-1-[3-(hydroxymethyl)cyclobutyl]pyrazolo[4,3-c]pyridin-3-yl]-4-methoxy-2-phenylisoquinolin-1-one
CID 178177056
N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 122512879
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
CID 22736390
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide
CID 122512869
7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one
CID 178177506
5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 10182606
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea
CID 10300519
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one?
The IUPAC name of 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one (CID 178177104) is 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one is COc1cn(-c2ccccc2)c(=O)c2c(F)c(-c3cn(C4CC(CO)C4)c4ncnc(N)c34)ccc12.
What is the InChIKey of 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one?
The InChIKey is SVNYZRWZTIMBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-36-21-12-33(16-5-3-2-4-6-16)27(35)22-19(21)8-7-18(24(22)28)20-11-32(17-9-15(10-17)13-34)26-23(20)25(29)30-14-31-26/h2-8,11-12,14-15,17,34H,9-10,13H2,1H3,(H2,29,30,31).
What are the key properties of 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one?
7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one has a molecular weight of 485.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-4-methoxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 178177104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).