7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C23H29N7O3 — CID 70696269

IUPAC7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H29N7O3/c1-27-7-9-29(10-8-27)21(31)18-12-16(14-28(18)2)25-23-24-13-15-11-19(22(32)33)30(20(15)26-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H,32,33)(H,24,25,26)
InChIKeyRRNINKNJSOMCSD-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.71
Rot. Bonds5

About 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 70696269) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID70696269
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H29N7O3/c1-27-7-9-29(10-8-27)21(31)18-12-16(14-28(18)2)25-23-24-13-15-11-19(22(32)33)30(20(15)26-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H,32,33)(H,24,25,26)
InChIKeyRRNINKNJSOMCSD-UHFFFAOYSA-N
XLogP2.71
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 70696269) is 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RRNINKNJSOMCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-27-7-9-29(10-8-27)21(31)18-12-16(14-28(18)2)25-23-24-13-15-11-19(22(32)33)30(20(15)26-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H,32,33)(H,24,25,26).
What are the key properties of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 70696269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).