2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol

C23H29FN8O3 — CID 146651029

IUPAC2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
SMILESCOc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(C(C)(CO)CO)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H29FN8O3/c1-13-4-5-14(9-30(13)15-8-26-31(10-15)23(2,11-33)12-34)20-28-21-16-6-17(24)19(35-3)7-18(16)27-22(25)32(21)29-20/h6-8,10,13-14,33-34H,4-5,9,11-12H2,1-3H3,(H2,25,27)
InChIKeyMMBBCSZTZWFYHU-UHFFFAOYSA-N
MW484.54 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol

2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol (PubChem CID 146651029) has the molecular formula C23H29FN8O3 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
PubChem CID146651029
Molecular FormulaC23H29FN8O3
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
SMILESCOc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(C(C)(CO)CO)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H29FN8O3/c1-13-4-5-14(9-30(13)15-8-26-31(10-15)23(2,11-33)12-34)20-28-21-16-6-17(24)19(35-3)7-18(16)27-22(25)32(21)29-20/h6-8,10,13-14,33-34H,4-5,9,11-12H2,1-3H3,(H2,25,27)
InChIKeyMMBBCSZTZWFYHU-UHFFFAOYSA-N
XLogP1.68
TPSA139.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol with MolForge

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Related Compounds

4-Aminopyrazole quinazoline, 7
CID 25138095
4-Aminopyrazole quinazoline, 8
CID 25138096
8-Methoxy-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53317314
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 156326957
(2R,3R,4S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 156327033
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 156327144
(2R,3S,5R)-5-(4-amino-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]oxolan-3-ol
CID 156730065
US11312719, Example 21
CID 146650441
US11312719, Example 72
CID 146650479
US11312719, Example 140
CID 146650486
US11312719, Example 159
CID 146650493
US11312719, Example 236
CID 146650494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol (CID 146651029) is 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol is COc1cc2nc(N)n3nc(C4CCC(C)N(c5cnn(C(C)(CO)CO)c5)C4)nc3c2cc1F.
What is the InChIKey of 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
The InChIKey is MMBBCSZTZWFYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O3/c1-13-4-5-14(9-30(13)15-8-26-31(10-15)23(2,11-33)12-34)20-28-21-16-6-17(24)19(35-3)7-18(16)27-22(25)32(21)29-20/h6-8,10,13-14,33-34H,4-5,9,11-12H2,1-3H3,(H2,25,27).
What are the key properties of 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol has a molecular weight of 484.54 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 146651029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).