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

C23H27N7O3 — CID 90300988

IUPAC7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN1CCN(Cc2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1=O
InChIInChI=1S/C23H27N7O3/c1-28-8-9-29(14-20(28)31)13-15-6-7-19(24-11-15)26-23-25-12-16-10-18(22(32)33)30(21(16)27-23)17-4-2-3-5-17/h6-7,10-12,17H,2-5,8-9,13-14H2,1H3,(H,32,33)(H,24,25,26,27)
InChIKeyLFUCSDZSBSXJEQ-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.66
Rot. Bonds6

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

7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90300988) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90300988
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN1CCN(Cc2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1=O
InChIInChI=1S/C23H27N7O3/c1-28-8-9-29(14-20(28)31)13-15-6-7-19(24-11-15)26-23-25-12-16-10-18(22(32)33)30(21(16)27-23)17-4-2-3-5-17/h6-7,10-12,17H,2-5,8-9,13-14H2,1H3,(H,32,33)(H,24,25,26,27)
InChIKeyLFUCSDZSBSXJEQ-UHFFFAOYSA-N
XLogP2.66
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 90300988) is 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CN1CCN(Cc2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1=O.
What is the InChIKey of 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LFUCSDZSBSXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-28-8-9-29(14-20(28)31)13-15-6-7-19(24-11-15)26-23-25-12-16-10-18(22(32)33)30(21(16)27-23)17-4-2-3-5-17/h6-7,10-12,17H,2-5,8-9,13-14H2,1H3,(H,32,33)(H,24,25,26,27).
What are the key properties of 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 449.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90300988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).