[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol

C23H32N7O3+ — CID 123507992

IUPAC[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol
SMILESCOc1cc(N2CCCC(CO)C2)ccc1Nc1nc(NC2CCOCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C23H31N7O3/c1-32-19-11-17(30-8-2-3-15(12-30)13-31)4-5-18(19)27-23-28-21-20(24-14-25-21)22(29-23)26-16-6-9-33-10-7-16/h4-5,11,14-16,31H,2-3,6-10,12-13H2,1H3,(H3,24,25,26,27,28,29)/p+1
InChIKeyAPHFVXJALQRDRO-UHFFFAOYSA-O
MW454.56 g/mol
LogP2.32
Rot. Bonds7

About [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol

[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol (PubChem CID 123507992) has the molecular formula C23H32N7O3+ and a molecular weight of 454.56 g/mol. Its IUPAC name is [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol
PubChem CID123507992
Molecular FormulaC23H32N7O3+
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol
SMILESCOc1cc(N2CCCC(CO)C2)ccc1Nc1nc(NC2CCOCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C23H31N7O3/c1-32-19-11-17(30-8-2-3-15(12-30)13-31)4-5-18(19)27-23-28-21-20(24-14-25-21)22(29-23)26-16-6-9-33-10-7-16/h4-5,11,14-16,31H,2-3,6-10,12-13H2,1H3,(H3,24,25,26,27,28,29)/p+1
InChIKeyAPHFVXJALQRDRO-UHFFFAOYSA-O
XLogP2.32
TPSA121.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol with MolForge

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Related Compounds

2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
CID 123232202
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
CID 123442240
2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide
CID 123596612
2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
CID 123975310
2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
CID 69180929
6-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(oxan-4-yl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968577
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
4-N-cyclopropyl-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936168
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690
N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865823
[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 70688375

Frequently Asked Questions

What is the IUPAC name of [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol (CID 123507992) is [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol is COc1cc(N2CCCC(CO)C2)ccc1Nc1nc(NC2CCOCC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol?
The InChIKey is APHFVXJALQRDRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N7O3/c1-32-19-11-17(30-8-2-3-15(12-30)13-31)4-5-18(19)27-23-28-21-20(24-14-25-21)22(29-23)26-16-6-9-33-10-7-16/h4-5,11,14-16,31H,2-3,6-10,12-13H2,1H3,(H3,24,25,26,27,28,29)/p+1.
What are the key properties of [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol?
[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol has a molecular weight of 454.56 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 123507992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).