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

C32H39FN8O4 — CID 146598217

IUPAC3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(C(C)C(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C32H39FN8O4/c1-18-7-8-22(16-39(18)23-15-35-40(17-23)19(2)20(3)42)30-37-31-25-12-26(33)29(45-6)13-27(25)36-32(41(31)38-30)34-14-21-9-10-24(43-4)11-28(21)44-5/h9-13,15,17-20,22,42H,7-8,14,16H2,1-6H3,(H,34,36)
InChIKeyIUQYOIHFIVVCOZ-UHFFFAOYSA-N
MW618.71 g/mol
LogP4.97
Rot. Bonds10

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

3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol (PubChem CID 146598217) has the molecular formula C32H39FN8O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
PubChem CID146598217
Molecular FormulaC32H39FN8O4
Molecular Weight618.71 g/mol
Exact Mass618.31
IUPAC Name3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(C(C)C(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C32H39FN8O4/c1-18-7-8-22(16-39(18)23-15-35-40(17-23)19(2)20(3)42)30-37-31-25-12-26(33)29(45-6)13-27(25)36-32(41(31)38-30)34-14-21-9-10-24(43-4)11-28(21)44-5/h9-13,15,17-20,22,42H,7-8,14,16H2,1-6H3,(H,34,36)
InChIKeyIUQYOIHFIVVCOZ-UHFFFAOYSA-N
XLogP4.97
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The IUPAC name of 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol (CID 146598217) is 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The canonical SMILES for 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol is COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(C(C)C(C)O)c5)C4)nn23)c(OC)c1.
What is the InChIKey of 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The InChIKey is IUQYOIHFIVVCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O4/c1-18-7-8-22(16-39(18)23-15-35-40(17-23)19(2)20(3)42)30-37-31-25-12-26(33)29(45-6)13-27(25)36-32(41(31)38-30)34-14-21-9-10-24(43-4)11-28(21)44-5/h9-13,15,17-20,22,42H,7-8,14,16H2,1-6H3,(H,34,36).
What are the key properties of 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?
3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol has a molecular weight of 618.71 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 146598217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).