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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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).