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YJIXEVIEAFAXCE-UHFFFAOYSA-N

C31H32F2N6O3 — CID 146250689

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
SMILESCOc1cc(OCCC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1
InChIInChI=1S/C31H32F2N6O3/c1-20-14-22(4-7-27(20)42-24-6-5-23-8-11-36-39(23)17-24)37-30-29-26(34-19-35-30)15-25(40-3)16-28(29)41-13-10-21-9-12-38(2)18-31(21,32)33/h4-8,11,14-17,19,21H,9-10,12-13,18H2,1-3H3,(H,34,35,37)
InChIKeyYJIXEVIEAFAXCE-UHFFFAOYSA-N
MW574.63 g/mol
LogP6.49
Rot. Bonds9

About YJIXEVIEAFAXCE-UHFFFAOYSA-N

YJIXEVIEAFAXCE-UHFFFAOYSA-N (PubChem CID 146250689) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameYJIXEVIEAFAXCE-UHFFFAOYSA-N
PubChem CID146250689
Molecular FormulaC31H32F2N6O3
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
SMILESCOc1cc(OCCC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1
InChIInChI=1S/C31H32F2N6O3/c1-20-14-22(4-7-27(20)42-24-6-5-23-8-11-36-39(23)17-24)37-30-29-26(34-19-35-30)15-25(40-3)16-28(29)41-13-10-21-9-12-38(2)18-31(21,32)33/h4-8,11,14-17,19,21H,9-10,12-13,18H2,1-3H3,(H,34,35,37)
InChIKeyYJIXEVIEAFAXCE-UHFFFAOYSA-N
XLogP6.49
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of YJIXEVIEAFAXCE-UHFFFAOYSA-N?
The IUPAC name of YJIXEVIEAFAXCE-UHFFFAOYSA-N (CID 146250689) is 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.
What is the SMILES notation for YJIXEVIEAFAXCE-UHFFFAOYSA-N?
The canonical SMILES for YJIXEVIEAFAXCE-UHFFFAOYSA-N is COc1cc(OCCC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1.
What is the InChIKey of YJIXEVIEAFAXCE-UHFFFAOYSA-N?
The InChIKey is YJIXEVIEAFAXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-20-14-22(4-7-27(20)42-24-6-5-23-8-11-36-39(23)17-24)37-30-29-26(34-19-35-30)15-25(40-3)16-28(29)41-13-10-21-9-12-38(2)18-31(21,32)33/h4-8,11,14-17,19,21H,9-10,12-13,18H2,1-3H3,(H,34,35,37).
What are the key properties of YJIXEVIEAFAXCE-UHFFFAOYSA-N?
YJIXEVIEAFAXCE-UHFFFAOYSA-N has a molecular weight of 574.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for YJIXEVIEAFAXCE-UHFFFAOYSA-N is sourced from PubChem (CID 146250689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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