1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride

C20H25ClN8O — CID 142746883

IUPAC1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCCN1C1CC(n2cnc3c(NCc4cccnc4)ncnc32)C1
InChIInChI=1S/C20H24N8O.ClH/c21-18(29)16-4-2-6-27(16)14-7-15(8-14)28-12-26-17-19(24-11-25-20(17)28)23-10-13-3-1-5-22-9-13;/h1,3,5,9,11-12,14-16H,2,4,6-8,10H2,(H2,21,29)(H,23,24,25);1H
InChIKeyIUOCZNDQPQMKRL-UHFFFAOYSA-N
MW428.93 g/mol
LogP1.91
Rot. Bonds6

About 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride

1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 142746883) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID142746883
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCCN1C1CC(n2cnc3c(NCc4cccnc4)ncnc32)C1
InChIInChI=1S/C20H24N8O.ClH/c21-18(29)16-4-2-6-27(16)14-7-15(8-14)28-12-26-17-19(24-11-25-20(17)28)23-10-13-3-1-5-22-9-13;/h1,3,5,9,11-12,14-16H,2,4,6-8,10H2,(H2,21,29)(H,23,24,25);1H
InChIKeyIUOCZNDQPQMKRL-UHFFFAOYSA-N
XLogP1.91
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]morpholine-4-carboxamide
CID 163568582
(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 118754298
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
9-cyclopropyl-N-(1,2-thiazol-5-ylmethyl)purin-6-amine
CID 166246142
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910304
9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine
CID 136544652
9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117089131
6-hydrazinyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542824
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 122138928

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride (CID 142746883) is 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.NC(=O)C1CCCN1C1CC(n2cnc3c(NCc4cccnc4)ncnc32)C1.
What is the InChIKey of 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IUOCZNDQPQMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O.ClH/c21-18(29)16-4-2-6-27(16)14-7-15(8-14)28-12-26-17-19(24-11-25-20(17)28)23-10-13-3-1-5-22-9-13;/h1,3,5,9,11-12,14-16H,2,4,6-8,10H2,(H2,21,29)(H,23,24,25);1H.
What are the key properties of 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride?
1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 428.93 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 142746883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).