1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid

C24H25N9O2 — CID 155102687

IUPAC1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(N3CCN(c4cccnc4)CC3)nc3c2ncn3-c2ccncc2)C1
InChIInChI=1S/C24H25N9O2/c34-23(35)17-5-9-32(15-17)21-20-22(33(16-27-20)18-3-7-25-8-4-18)29-24(28-21)31-12-10-30(11-13-31)19-2-1-6-26-14-19/h1-4,6-8,14,16-17H,5,9-13,15H2,(H,34,35)
InChIKeyRADYBQCYDDFLET-UHFFFAOYSA-N
MW471.53 g/mol
LogP1.84
Rot. Bonds5

About 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid

1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid (PubChem CID 155102687) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid
PubChem CID155102687
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(N3CCN(c4cccnc4)CC3)nc3c2ncn3-c2ccncc2)C1
InChIInChI=1S/C24H25N9O2/c34-23(35)17-5-9-32(15-17)21-20-22(33(16-27-20)18-3-7-25-8-4-18)29-24(28-21)31-12-10-30(11-13-31)19-2-1-6-26-14-19/h1-4,6-8,14,16-17H,5,9-13,15H2,(H,34,35)
InChIKeyRADYBQCYDDFLET-UHFFFAOYSA-N
XLogP1.84
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 51063831
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
1-pyridin-3-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 175830226
2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid
CID 155102851
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
(3R)-1-(2-chloro-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 129353758
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048560
[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166600752
1-(5-bromopyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 120964054

Frequently Asked Questions

What is the IUPAC name of 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid (CID 155102687) is 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc(N3CCN(c4cccnc4)CC3)nc3c2ncn3-c2ccncc2)C1.
What is the InChIKey of 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is RADYBQCYDDFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2/c34-23(35)17-5-9-32(15-17)21-20-22(33(16-27-20)18-3-7-25-8-4-18)29-24(28-21)31-12-10-30(11-13-31)19-2-1-6-26-14-19/h1-4,6-8,14,16-17H,5,9-13,15H2,(H,34,35).
What are the key properties of 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid?
1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155102687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).