2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C24H21N7O3 — CID 67356044

IUPAC2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1-c1ccccc1
InChIInChI=1S/C24H21N7O3/c32-22(30-13-16-9-18(30)12-25-16)14-6-7-20(26-10-14)28-24-27-11-15-8-19(23(33)34)31(21(15)29-24)17-4-2-1-3-5-17/h1-8,10-11,16,18,25H,9,12-13H2,(H,33,34)(H,26,27,28,29)
InChIKeyFLDAOAFYBKTIMP-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.44
Rot. Bonds5

About 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67356044) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID67356044
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1-c1ccccc1
InChIInChI=1S/C24H21N7O3/c32-22(30-13-16-9-18(30)12-25-16)14-6-7-20(26-10-14)28-24-27-11-15-8-19(23(33)34)31(21(15)29-24)17-4-2-1-3-5-17/h1-8,10-11,16,18,25H,9,12-13H2,(H,33,34)(H,26,27,28,29)
InChIKeyFLDAOAFYBKTIMP-UHFFFAOYSA-N
XLogP2.44
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 67356044) is 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FLDAOAFYBKTIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c32-22(30-13-16-9-18(30)12-25-16)14-6-7-20(26-10-14)28-24-27-11-15-8-19(23(33)34)31(21(15)29-24)17-4-2-1-3-5-17/h1-8,10-11,16,18,25H,9,12-13H2,(H,33,34)(H,26,27,28,29).
What are the key properties of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 455.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67356044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).