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UVCRUPLTNLNJDD-UHFFFAOYSA-N

C28H26F3N7O3 — CID 146250712

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

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2c1
InChIInChI=1S/C28H26F3N7O3/c1-16-8-20(19(29)12-22(16)40-17-4-7-38-25(11-17)33-15-35-38)36-27-26-21(32-14-34-27)9-18(39-3)10-23(26)41-24-5-6-37(2)13-28(24,30)31/h4,7-12,14-15,24H,5-6,13H2,1-3H3,(H,32,34,36)
InChIKeyUVCRUPLTNLNJDD-UHFFFAOYSA-N
MW565.56 g/mol
LogP5.38
Rot. Bonds7

About UVCRUPLTNLNJDD-UHFFFAOYSA-N

UVCRUPLTNLNJDD-UHFFFAOYSA-N (PubChem CID 146250712) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameUVCRUPLTNLNJDD-UHFFFAOYSA-N
PubChem CID146250712
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2c1
InChIInChI=1S/C28H26F3N7O3/c1-16-8-20(19(29)12-22(16)40-17-4-7-38-25(11-17)33-15-35-38)36-27-26-21(32-14-34-27)9-18(39-3)10-23(26)41-24-5-6-37(2)13-28(24,30)31/h4,7-12,14-15,24H,5-6,13H2,1-3H3,(H,32,34,36)
InChIKeyUVCRUPLTNLNJDD-UHFFFAOYSA-N
XLogP5.38
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of UVCRUPLTNLNJDD-UHFFFAOYSA-N?
The IUPAC name of UVCRUPLTNLNJDD-UHFFFAOYSA-N (CID 146250712) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for UVCRUPLTNLNJDD-UHFFFAOYSA-N?
The canonical SMILES for UVCRUPLTNLNJDD-UHFFFAOYSA-N is COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2c1.
What is the InChIKey of UVCRUPLTNLNJDD-UHFFFAOYSA-N?
The InChIKey is UVCRUPLTNLNJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-16-8-20(19(29)12-22(16)40-17-4-7-38-25(11-17)33-15-35-38)36-27-26-21(32-14-34-27)9-18(39-3)10-23(26)41-24-5-6-37(2)13-28(24,30)31/h4,7-12,14-15,24H,5-6,13H2,1-3H3,(H,32,34,36).
What are the key properties of UVCRUPLTNLNJDD-UHFFFAOYSA-N?
UVCRUPLTNLNJDD-UHFFFAOYSA-N has a molecular weight of 565.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for UVCRUPLTNLNJDD-UHFFFAOYSA-N is sourced from PubChem (CID 146250712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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