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

C25H32N6O2 — CID 90301057

IUPAC7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)N1CCC(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H32N6O2/c1-16(2)30-11-9-17(10-12-30)18-7-8-22(26-14-18)28-25-27-15-19-13-21(24(32)33)31(23(19)29-25)20-5-3-4-6-20/h7-8,13-17,20H,3-6,9-12H2,1-2H3,(H,32,33)(H,26,27,28,29)
InChIKeyBCILYUSHKDCKKD-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.97
Rot. Bonds6

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

7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90301057) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90301057
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)N1CCC(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H32N6O2/c1-16(2)30-11-9-17(10-12-30)18-7-8-22(26-14-18)28-25-27-15-19-13-21(24(32)33)31(23(19)29-25)20-5-3-4-6-20/h7-8,13-17,20H,3-6,9-12H2,1-2H3,(H,32,33)(H,26,27,28,29)
InChIKeyBCILYUSHKDCKKD-UHFFFAOYSA-N
XLogP4.97
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 90301057) is 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)N1CCC(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BCILYUSHKDCKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(2)30-11-9-17(10-12-30)18-7-8-22(26-14-18)28-25-27-15-19-13-21(24(32)33)31(23(19)29-25)20-5-3-4-6-20/h7-8,13-17,20H,3-6,9-12H2,1-2H3,(H,32,33)(H,26,27,28,29).
What are the key properties of 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 448.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90301057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).