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

C25H33N7O3 — CID 90122387

IUPAC7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(O)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H33N7O3/c1-25(2,35)16-30-9-11-31(12-10-30)19-7-8-21(26-15-19)28-24-27-14-17-13-20(23(33)34)32(22(17)29-24)18-5-3-4-6-18/h7-8,13-15,18,35H,3-6,9-12,16H2,1-2H3,(H,33,34)(H,26,27,28,29)
InChIKeyPSBMDHFNOZMWMT-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.28
Rot. Bonds7

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

7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90122387) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90122387
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(O)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H33N7O3/c1-25(2,35)16-30-9-11-31(12-10-30)19-7-8-21(26-15-19)28-24-27-14-17-13-20(23(33)34)32(22(17)29-24)18-5-3-4-6-18/h7-8,13-15,18,35H,3-6,9-12,16H2,1-2H3,(H,33,34)(H,26,27,28,29)
InChIKeyPSBMDHFNOZMWMT-UHFFFAOYSA-N
XLogP3.28
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 90122387) is 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)(O)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PSBMDHFNOZMWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-25(2,35)16-30-9-11-31(12-10-30)19-7-8-21(26-15-19)28-24-27-14-17-13-20(23(33)34)32(22(17)29-24)18-5-3-4-6-18/h7-8,13-15,18,35H,3-6,9-12,16H2,1-2H3,(H,33,34)(H,26,27,28,29).
What are the key properties of 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 479.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90122387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).