[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol

C22H24N8O2 — CID 66599947

IUPAC[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(Nc2ncc([C@]3(CO)CCCN3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C22H24N8O2/c1-13-28-18(19-21(29-13)26-12-25-19)16-8-14(22(11-31)6-3-7-27-22)9-24-20(16)30-15-4-5-17(32-2)23-10-15/h4-5,8-10,12,27,31H,3,6-7,11H2,1-2H3,(H,24,30)(H,25,26,28,29)/t22-/m1/s1
InChIKeyQTIRBXJXGBAFPH-JOCHJYFZSA-N
MW432.49 g/mol
LogP2.44
Rot. Bonds6

About [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol

[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol (PubChem CID 66599947) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
PubChem CID66599947
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(Nc2ncc([C@]3(CO)CCCN3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C22H24N8O2/c1-13-28-18(19-21(29-13)26-12-25-19)16-8-14(22(11-31)6-3-7-27-22)9-24-20(16)30-15-4-5-17(32-2)23-10-15/h4-5,8-10,12,27,31H,3,6-7,11H2,1-2H3,(H,24,30)(H,25,26,28,29)/t22-/m1/s1
InChIKeyQTIRBXJXGBAFPH-JOCHJYFZSA-N
XLogP2.44
TPSA133.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
CID 59548203
(3R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol
CID 59548314
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine
CID 91314510
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
CID 66600078
N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 123314731
N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine
CID 123718106
[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid
CID 174663869
2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
CID 66599983
2-(6-methoxy-3-pyridinyl)-N-phenyl-7H-purin-6-amine
CID 117079759
1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
CID 66600184
3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine
CID 142788991
4-[2-[(6-methoxy-3-pyridinyl)amino]-5-pyridazin-4-yl-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548475

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol (CID 66599947) is [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol is COc1ccc(Nc2ncc([C@]3(CO)CCCN3)cc2-c2nc(C)nc3nc[nH]c23)cn1.
What is the InChIKey of [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol?
The InChIKey is QTIRBXJXGBAFPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-13-28-18(19-21(29-13)26-12-25-19)16-8-14(22(11-31)6-3-7-27-22)9-24-20(16)30-15-4-5-17(32-2)23-10-15/h4-5,8-10,12,27,31H,3,6-7,11H2,1-2H3,(H,24,30)(H,25,26,28,29)/t22-/m1/s1.
What are the key properties of [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol?
[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol has a molecular weight of 432.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 66599947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).