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

C19H21N5O2 — CID 22736390

IUPAC4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
SMILESCOc1cc(-c2cn(C3CCC(=O)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C19H21N5O2/c1-26-16-8-11(2-7-15(16)20)14-9-24(12-3-5-13(25)6-4-12)19-17(14)18(21)22-10-23-19/h2,7-10,12H,3-6,20H2,1H3,(H2,21,22,23)
InChIKeyRVGSULWWVQWCRW-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.96
Rot. Bonds3

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

4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one (PubChem CID 22736390) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
PubChem CID22736390
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
SMILESCOc1cc(-c2cn(C3CCC(=O)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C19H21N5O2/c1-26-16-8-11(2-7-15(16)20)14-9-24(12-3-5-13(25)6-4-12)19-17(14)18(21)22-10-23-19/h2,7-10,12H,3-6,20H2,1H3,(H2,21,22,23)
InChIKeyRVGSULWWVQWCRW-UHFFFAOYSA-N
XLogP2.96
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22736421
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide
CID 151157560
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 91065816
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758755
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 143087740
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one (CID 22736390) is 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one is COc1cc(-c2cn(C3CCC(=O)CC3)c3ncnc(N)c23)ccc1N.
What is the InChIKey of 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one?
The InChIKey is RVGSULWWVQWCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-16-8-11(2-7-15(16)20)14-9-24(12-3-5-13(25)6-4-12)19-17(14)18(21)22-10-23-19/h2,7-10,12H,3-6,20H2,1H3,(H2,21,22,23).
What are the key properties of 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one?
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one has a molecular weight of 351.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one is sourced from PubChem (CID 22736390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).