2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C23H22N8O2 — CID 67376986

IUPAC2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Nc3ccc(N4CC5CCC(C4)N5)nn3)nc2n1-c1ccccc1
InChIInChI=1S/C23H22N8O2/c32-22(33)18-10-14-11-24-23(27-21(14)31(18)17-4-2-1-3-5-17)26-19-8-9-20(29-28-19)30-12-15-6-7-16(13-30)25-15/h1-5,8-11,15-16,25H,6-7,12-13H2,(H,32,33)(H,24,26,27,28)
InChIKeyOAOYAZMPFGONCJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.59
Rot. Bonds5

About 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67376986) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID67376986
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Nc3ccc(N4CC5CCC(C4)N5)nn3)nc2n1-c1ccccc1
InChIInChI=1S/C23H22N8O2/c32-22(33)18-10-14-11-24-23(27-21(14)31(18)17-4-2-1-3-5-17)26-19-8-9-20(29-28-19)30-12-15-6-7-16(13-30)25-15/h1-5,8-11,15-16,25H,6-7,12-13H2,(H,32,33)(H,24,26,27,28)
InChIKeyOAOYAZMPFGONCJ-UHFFFAOYSA-N
XLogP2.59
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 67379556
7-cyclopentyl-2-[[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 154034424
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115
7-cyclopentyl-2-[[5-(3,3-dimethylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224037
7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175223981
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224022
7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764100
N-[6-(4-aminopiperidin-1-yl)pyridazin-3-yl]-9-cyclopentylpyrimido[4,5-b]indol-2-amine
CID 58300148
7-cyclohexyl-N,N-dimethyl-2-[[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67356350
2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224021
7-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-N-phenylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634860
7-cyclopentyl-2-[[5-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
CID 157389733

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 67376986) is 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Nc3ccc(N4CC5CCC(C4)N5)nn3)nc2n1-c1ccccc1.
What is the InChIKey of 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OAOYAZMPFGONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c32-22(33)18-10-14-11-24-23(27-21(14)31(18)17-4-2-1-3-5-17)26-19-8-9-20(29-28-19)30-12-15-6-7-16(13-30)25-15/h1-5,8-11,15-16,25H,6-7,12-13H2,(H,32,33)(H,24,26,27,28).
What are the key properties of 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67376986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).