1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C24H31N5O3 — CID 18792858

IUPAC1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(-c2cn(C3CC(CO)N(C(=O)CC(C)(C)C)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H31N5O3/c1-24(2,3)10-20(31)28-11-16(9-17(28)13-30)29-12-19(15-5-7-18(32-4)8-6-15)21-22(25)26-14-27-23(21)29/h5-8,12,14,16-17,30H,9-11,13H2,1-4H3,(H2,25,26,27)
InChIKeyGANVANYINMJRCF-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.26
Rot. Bonds5

About 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 18792858) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID18792858
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(-c2cn(C3CC(CO)N(C(=O)CC(C)(C)C)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H31N5O3/c1-24(2,3)10-20(31)28-11-16(9-17(28)13-30)29-12-19(15-5-7-18(32-4)8-6-15)21-22(25)26-14-27-23(21)29/h5-8,12,14,16-17,30H,9-11,13H2,1-4H3,(H2,25,26,27)
InChIKeyGANVANYINMJRCF-UHFFFAOYSA-N
XLogP3.26
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R,4R)-4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1,2-dicarboxylate
CID 11038177
[(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate
CID 57061992
ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 57001259
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792910
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 18792858) is 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc(-c2cn(C3CC(CO)N(C(=O)CC(C)(C)C)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is GANVANYINMJRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-24(2,3)10-20(31)28-11-16(9-17(28)13-30)29-12-19(15-5-7-18(32-4)8-6-15)21-22(25)26-14-27-23(21)29/h5-8,12,14,16-17,30H,9-11,13H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 437.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 18792858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).