3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

C17H21N7O4 — CID 85153305

IUPAC3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(CNc2nc(N3CCCC3CO)nc3n[nH]nc23)c(O)c1O
InChIInChI=1S/C17H21N7O4/c1-28-11-5-4-9(13(26)14(11)27)7-18-15-12-16(22-23-21-12)20-17(19-15)24-6-2-3-10(24)8-25/h4-5,10,25-27H,2-3,6-8H2,1H3,(H2,18,19,20,21,22,23)
InChIKeyLXMVCWBREHLTTJ-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.74
Rot. Bonds6

About 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 85153305) has the molecular formula C17H21N7O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
PubChem CID85153305
Molecular FormulaC17H21N7O4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(CNc2nc(N3CCCC3CO)nc3n[nH]nc23)c(O)c1O
InChIInChI=1S/C17H21N7O4/c1-28-11-5-4-9(13(26)14(11)27)7-18-15-12-16(22-23-21-12)20-17(19-15)24-6-2-3-10(24)8-25/h4-5,10,25-27H,2-3,6-8H2,1H3,(H2,18,19,20,21,22,23)
InChIKeyLXMVCWBREHLTTJ-UHFFFAOYSA-N
XLogP0.74
TPSA152.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
CID 57472204
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 58863257
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide
CID 86342869
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 71313531
[1-(6-methoxy-2-pyridinyl)piperidin-2-yl]methanol
CID 63590971
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117084725
[1-[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]azepan-2-yl]methanol
CID 116640734
[(2S)-1-[6-[(2-methoxy-4-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763890
[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 155975322
ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate
CID 58863327
[1-[4-(1H-benzimidazol-2-ylmethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088494

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 85153305) is 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is COc1ccc(CNc2nc(N3CCCC3CO)nc3n[nH]nc23)c(O)c1O.
What is the InChIKey of 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The InChIKey is LXMVCWBREHLTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4/c1-28-11-5-4-9(13(26)14(11)27)7-18-15-12-16(22-23-21-12)20-17(19-15)24-6-2-3-10(24)8-25/h4-5,10,25-27H,2-3,6-8H2,1H3,(H2,18,19,20,21,22,23).
What are the key properties of 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol has a molecular weight of 387.40 g/mol, XLogP of 0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 85153305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).