N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine

C21H25N8O+ — CID 123314731

IUPACN-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CNC(C)C)cc2-c2nc(C)nc3nc[nH]c23)c[nH+]1
InChIInChI=1S/C21H24N8O/c1-12(2)22-8-14-7-16(18-19-21(26-11-25-19)28-13(3)27-18)20(24-9-14)29-15-5-6-17(30-4)23-10-15/h5-7,9-12,22H,8H2,1-4H3,(H,24,29)(H,25,26,27,28)/p+1
InChIKeyFBEVUOXHBFSZTC-UHFFFAOYSA-O
MW405.49 g/mol
LogP2.79
Rot. Bonds7

About N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine

N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine (PubChem CID 123314731) has the molecular formula C21H25N8O+ and a molecular weight of 405.49 g/mol. Its IUPAC name is N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
PubChem CID123314731
Molecular FormulaC21H25N8O+
Molecular Weight405.49 g/mol
Exact Mass405.21
IUPAC NameN-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CNC(C)C)cc2-c2nc(C)nc3nc[nH]c23)c[nH+]1
InChIInChI=1S/C21H24N8O/c1-12(2)22-8-14-7-16(18-19-21(26-11-25-19)28-13(3)27-18)20(24-9-14)29-15-5-6-17(30-4)23-10-15/h5-7,9-12,22H,8H2,1-4H3,(H,24,29)(H,25,26,27,28)/p+1
InChIKeyFBEVUOXHBFSZTC-UHFFFAOYSA-O
XLogP2.79
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-(4H-pyridazin-1-ylmethyl)pyridin-2-amine
CID 123718106
(3R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol
CID 59548314
[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
CID 66599947
[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
3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine
CID 142788991
N-[[3-(4-methoxyphenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105408408
N-[(2R)-butan-2-yl]-2-methyl-7H-purin-6-amine
CID 67967892
N-[[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methyl]propan-2-amine
CID 83046374
5-[(2-methoxyethylamino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(4-methyl-1,3,5-triazin-2-yl)pyridin-2-amine
CID 68792912
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
N-[[6-(5-bromo-2-methylphenoxy)-5-chloro-3-pyridinyl]methyl]propan-2-amine
CID 107285773
N-[[3-(5-fluoro-2-methoxyphenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105408904

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine?
The IUPAC name of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine (CID 123314731) is N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine.
What is the SMILES notation for N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine?
The canonical SMILES for N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine is COc1ccc(Nc2ncc(CNC(C)C)cc2-c2nc(C)nc3nc[nH]c23)c[nH+]1.
What is the InChIKey of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine?
The InChIKey is FBEVUOXHBFSZTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N8O/c1-12(2)22-8-14-7-16(18-19-21(26-11-25-19)28-13(3)27-18)20(24-9-14)29-15-5-6-17(30-4)23-10-15/h5-7,9-12,22H,8H2,1-4H3,(H,24,29)(H,25,26,27,28)/p+1.
What are the key properties of N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine?
N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine has a molecular weight of 405.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine is sourced from PubChem (CID 123314731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).