1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C31H36F2N8O4 — CID 146650967

IUPAC1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CC(F)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C31H36F2N8O4/c1-31(2,42)17-40-16-21(13-35-40)39-14-19(8-20(32)15-39)28-37-29-23-10-24(33)27(45-5)11-25(23)36-30(41(29)38-28)34-12-18-6-7-22(43-3)9-26(18)44-4/h6-7,9-11,13,16,19-20,42H,8,12,14-15,17H2,1-5H3,(H,34,36)
InChIKeyKJEPSFPYNNQUOM-UHFFFAOYSA-N
MW622.68 g/mol
LogP4.35
Rot. Bonds10

About 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 146650967) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID146650967
Molecular FormulaC31H36F2N8O4
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Name1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CC(F)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C31H36F2N8O4/c1-31(2,42)17-40-16-21(13-35-40)39-14-19(8-20(32)15-39)28-37-29-23-10-24(33)27(45-5)11-25(23)36-30(41(29)38-28)34-12-18-6-7-22(43-3)9-26(18)44-4/h6-7,9-11,13,16,19-20,42H,8,12,14-15,17H2,1-5H3,(H,34,36)
InChIKeyKJEPSFPYNNQUOM-UHFFFAOYSA-N
XLogP4.35
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 146650967) is 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CC(F)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1.
What is the InChIKey of 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is KJEPSFPYNNQUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-31(2,42)17-40-16-21(13-35-40)39-14-19(8-20(32)15-39)28-37-29-23-10-24(33)27(45-5)11-25(23)36-30(41(29)38-28)34-12-18-6-7-22(43-3)9-26(18)44-4/h6-7,9-11,13,16,19-20,42H,8,12,14-15,17H2,1-5H3,(H,34,36).
What are the key properties of 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 622.68 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 146650967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).