1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C31H36F2N8O4 — CID 164607493

IUPAC1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2nc3c(OC)cc(F)cc3c3nc([C@@H]4C[C@@H](F)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C31H36F2N8O4/c1-31(2,42)17-40-16-22(13-35-40)39-14-19(8-21(33)15-39)28-37-29-24-9-20(32)10-26(45-5)27(24)36-30(41(29)38-28)34-12-18-6-7-23(43-3)11-25(18)44-4/h6-7,9-11,13,16,19,21,42H,8,12,14-15,17H2,1-5H3,(H,34,36)/t19-,21-/m1/s1
InChIKeyKNQRBVIESPJOCL-TZIWHRDSSA-N
MW622.68 g/mol
LogP4.35
Rot. Bonds10

About 1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 164607493) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID164607493
Molecular FormulaC31H36F2N8O4
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Name1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2nc3c(OC)cc(F)cc3c3nc([C@@H]4C[C@@H](F)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1
InChIInChI=1S/C31H36F2N8O4/c1-31(2,42)17-40-16-22(13-35-40)39-14-19(8-21(33)15-39)28-37-29-24-9-20(32)10-26(45-5)27(24)36-30(41(29)38-28)34-12-18-6-7-23(43-3)11-25(18)44-4/h6-7,9-11,13,16,19,21,42H,8,12,14-15,17H2,1-5H3,(H,34,36)/t19-,21-/m1/s1
InChIKeyKNQRBVIESPJOCL-TZIWHRDSSA-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 164607493) is 1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(CNc2nc3c(OC)cc(F)cc3c3nc([C@@H]4C[C@@H](F)CN(c5cnn(CC(C)(C)O)c5)C4)nn23)c(OC)c1.
What is the InChIKey of 1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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 KNQRBVIESPJOCL-TZIWHRDSSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-31(2,42)17-40-16-22(13-35-40)39-14-19(8-21(33)15-39)28-37-29-24-9-20(32)10-26(45-5)27(24)36-30(41(29)38-28)34-12-18-6-7-23(43-3)11-25(18)44-4/h6-7,9-11,13,16,19,21,42H,8,12,14-15,17H2,1-5H3,(H,34,36)/t19-,21-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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-[(3R,5R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-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 164607493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).