4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol

C26H33FN8O2 — CID 146650749

IUPAC4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol
SMILESCOc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn(C6CCC(C)(O)CC6)c5)C4)nc3c2cc1F
InChIInChI=1S/C26H33FN8O2/c1-15-4-5-16(13-33(15)18-12-29-34(14-18)17-6-8-26(2,36)9-7-17)23-31-24-19-10-20(27)22(37-3)11-21(19)30-25(28)35(24)32-23/h10-12,14-17,36H,4-9,13H2,1-3H3,(H2,28,30)/t15-,16+,17?,26?/m1/s1
InChIKeyOKKCDDNPERKWBO-TZCPDBFXSA-N
MW508.60 g/mol
LogP3.84
Rot. Bonds4

About 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol

4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol (PubChem CID 146650749) has the molecular formula C26H33FN8O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol
PubChem CID146650749
Molecular FormulaC26H33FN8O2
Molecular Weight508.60 g/mol
Exact Mass508.27
IUPAC Name4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol
SMILESCOc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn(C6CCC(C)(O)CC6)c5)C4)nc3c2cc1F
InChIInChI=1S/C26H33FN8O2/c1-15-4-5-16(13-33(15)18-12-29-34(14-18)17-6-8-26(2,36)9-7-17)23-31-24-19-10-20(27)22(37-3)11-21(19)30-25(28)35(24)32-23/h10-12,14-17,36H,4-9,13H2,1-3H3,(H2,28,30)/t15-,16+,17?,26?/m1/s1
InChIKeyOKKCDDNPERKWBO-TZCPDBFXSA-N
XLogP3.84
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

4-Aminopyrazole quinazoline, 7
CID 25138095
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-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 156327033
US10457677, Example 36
CID 122589382
US10457677, Example 27
CID 122589447
US10457677, Example 108
CID 134325538
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
US11312719, Example 175
CID 146650497

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol (CID 146650749) is 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol is COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn(C6CCC(C)(O)CC6)c5)C4)nc3c2cc1F.
What is the InChIKey of 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol?
The InChIKey is OKKCDDNPERKWBO-TZCPDBFXSA-N. The full InChI is InChI=1S/C26H33FN8O2/c1-15-4-5-16(13-33(15)18-12-29-34(14-18)17-6-8-26(2,36)9-7-17)23-31-24-19-10-20(27)22(37-3)11-21(19)30-25(28)35(24)32-23/h10-12,14-17,36H,4-9,13H2,1-3H3,(H2,28,30)/t15-,16+,17?,26?/m1/s1.
What are the key properties of 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol?
4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol has a molecular weight of 508.60 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 146650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).