3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide

C23H26N6O3S — CID 151157560

IUPAC3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide
SMILESCOc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1C1(S(N)(=O)=O)C=CC=NC1
InChIInChI=1S/C23H26N6O3S/c1-32-19-11-15(7-8-18(19)23(33(25,30)31)9-4-10-26-13-23)17-12-29(16-5-2-3-6-16)22-20(17)21(24)27-14-28-22/h4,7-12,14,16H,2-3,5-6,13H2,1H3,(H2,24,27,28)(H2,25,30,31)
InChIKeyMZOHLHFPQSZYRV-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.93
Rot. Bonds5

About 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide

3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide (PubChem CID 151157560) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide.

Molecular Properties

Compound Name3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide
PubChem CID151157560
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide
SMILESCOc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1C1(S(N)(=O)=O)C=CC=NC1
InChIInChI=1S/C23H26N6O3S/c1-32-19-11-15(7-8-18(19)23(33(25,30)31)9-4-10-26-13-23)17-12-29(16-5-2-3-6-16)22-20(17)21(24)27-14-28-22/h4,7-12,14,16H,2-3,5-6,13H2,1H3,(H2,24,27,28)(H2,25,30,31)
InChIKeyMZOHLHFPQSZYRV-UHFFFAOYSA-N
XLogP2.93
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide
CID 70208829
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
CID 22736390
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22736421
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
CID 58089333
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
7-cyclopentyl-5-[1-(2,6-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67218829
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792910
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide?
The IUPAC name of 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide (CID 151157560) is 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide.
What is the SMILES notation for 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide?
The canonical SMILES for 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide is COc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1C1(S(N)(=O)=O)C=CC=NC1.
What is the InChIKey of 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide?
The InChIKey is MZOHLHFPQSZYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-32-19-11-15(7-8-18(19)23(33(25,30)31)9-4-10-26-13-23)17-12-29(16-5-2-3-6-16)22-20(17)21(24)27-14-28-22/h4,7-12,14,16H,2-3,5-6,13H2,1H3,(H2,24,27,28)(H2,25,30,31).
What are the key properties of 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide?
3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide has a molecular weight of 466.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide is sourced from PubChem (CID 151157560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).