1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C33H41FN8O4 — CID 146650721

IUPAC1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCC1CCC(c2nc3c4cc(F)c(OC)cc4nc(NCc4ccc(OC)cc4OC)n3n2)CN1c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C33H41FN8O4/c1-7-22-10-8-21(17-41(22)23-16-36-40(18-23)19-33(2,3)43)30-38-31-25-13-26(34)29(46-6)14-27(25)37-32(42(31)39-30)35-15-20-9-11-24(44-4)12-28(20)45-5/h9,11-14,16,18,21-22,43H,7-8,10,15,17,19H2,1-6H3,(H,35,37)
InChIKeyKOIKFVPTDPFGNX-UHFFFAOYSA-N
MW632.74 g/mol
LogP5.18
Rot. Bonds11

About 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 146650721) has the molecular formula C33H41FN8O4 and a molecular weight of 632.74 g/mol. Its IUPAC name is 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID146650721
Molecular FormulaC33H41FN8O4
Molecular Weight632.74 g/mol
Exact Mass632.32
IUPAC Name1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCC1CCC(c2nc3c4cc(F)c(OC)cc4nc(NCc4ccc(OC)cc4OC)n3n2)CN1c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C33H41FN8O4/c1-7-22-10-8-21(17-41(22)23-16-36-40(18-23)19-33(2,3)43)30-38-31-25-13-26(34)29(46-6)14-27(25)37-32(42(31)39-30)35-15-20-9-11-24(44-4)12-28(20)45-5/h9,11-14,16,18,21-22,43H,7-8,10,15,17,19H2,1-6H3,(H,35,37)
InChIKeyKOIKFVPTDPFGNX-UHFFFAOYSA-N
XLogP5.18
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 146650721) is 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CCC1CCC(c2nc3c4cc(F)c(OC)cc4nc(NCc4ccc(OC)cc4OC)n3n2)CN1c1cnn(CC(C)(C)O)c1.
What is the InChIKey of 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is KOIKFVPTDPFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O4/c1-7-22-10-8-21(17-41(22)23-16-36-40(18-23)19-33(2,3)43)30-38-31-25-13-26(34)29(46-6)14-27(25)37-32(42(31)39-30)35-15-20-9-11-24(44-4)12-28(20)45-5/h9,11-14,16,18,21-22,43H,7-8,10,15,17,19H2,1-6H3,(H,35,37).
What are the key properties of 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 632.74 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 146650721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).