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

C32H39FN8O4 — CID 146650436

IUPAC1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CC(C)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C32H39FN8O4/c1-19-9-21(16-39(15-19)22-14-35-40(17-22)18-32(2,3)42)29-37-30-24-11-25(33)28(45-6)12-26(24)36-31(41(30)38-29)34-13-20-7-8-23(43-4)10-27(20)44-5/h7-8,10-12,14,17,19,21,42H,9,13,15-16,18H2,1-6H3,(H,34,36)
InChIKeySEIDRPCGRZUVEB-UHFFFAOYSA-N
MW618.71 g/mol
LogP4.65
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-methylpiperidin-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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 146650436) has the molecular formula C32H39FN8O4 and a molecular weight of 618.71 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-methylpiperidin-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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID146650436
Molecular FormulaC32H39FN8O4
Molecular Weight618.71 g/mol
Exact Mass618.31
IUPAC Name1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CC(C)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C32H39FN8O4/c1-19-9-21(16-39(15-19)22-14-35-40(17-22)18-32(2,3)42)29-37-30-24-11-25(33)28(45-6)12-26(24)36-31(41(30)38-29)34-13-20-7-8-23(43-4)10-27(20)44-5/h7-8,10-12,14,17,19,21,42H,9,13,15-16,18H2,1-6H3,(H,34,36)
InChIKeySEIDRPCGRZUVEB-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
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-methylpiperidin-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-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-methylpiperidin-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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 146650436) is 1-[4-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CC(C)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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is SEIDRPCGRZUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O4/c1-19-9-21(16-39(15-19)22-14-35-40(17-22)18-32(2,3)42)29-37-30-24-11-25(33)28(45-6)12-26(24)36-31(41(30)38-29)34-13-20-7-8-23(43-4)10-27(20)44-5/h7-8,10-12,14,17,19,21,42H,9,13,15-16,18H2,1-6H3,(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-methylpiperidin-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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 618.71 g/mol, XLogP of 4.65, 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-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 146650436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).