5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine

C31H31F2N7O4 — CID 146240741

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cc(OC4CCOC4)cc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C31H31F2N7O4/c1-19-11-20(3-4-25(19)43-21-5-9-40-28(14-21)35-18-37-40)38-30-29-24(34-17-36-30)12-23(42-22-7-10-41-15-22)13-26(29)44-27-6-8-39(2)16-31(27,32)33/h3-5,9,11-14,17-18,22,27H,6-8,10,15-16H2,1-2H3,(H,34,36,38)
InChIKeyAQJDDFRQEZZVKP-UHFFFAOYSA-N
MW603.63 g/mol
LogP5.40
Rot. Bonds8

About 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine (PubChem CID 146240741) has the molecular formula C31H31F2N7O4 and a molecular weight of 603.63 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine
PubChem CID146240741
Molecular FormulaC31H31F2N7O4
Molecular Weight603.63 g/mol
Exact Mass603.24
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cc(OC4CCOC4)cc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C31H31F2N7O4/c1-19-11-20(3-4-25(19)43-21-5-9-40-28(14-21)35-18-37-40)38-30-29-24(34-17-36-30)12-23(42-22-7-10-41-15-22)13-26(29)44-27-6-8-39(2)16-31(27,32)33/h3-5,9,11-14,17-18,22,27H,6-8,10,15-16H2,1-2H3,(H,34,36,38)
InChIKeyAQJDDFRQEZZVKP-UHFFFAOYSA-N
XLogP5.40
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine (CID 146240741) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine is Cc1cc(Nc2ncnc3cc(OC4CCOC4)cc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine?
The InChIKey is AQJDDFRQEZZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O4/c1-19-11-20(3-4-25(19)43-21-5-9-40-28(14-21)35-18-37-40)38-30-29-24(34-17-36-30)12-23(42-22-7-10-41-15-22)13-26(29)44-27-6-8-39(2)16-31(27,32)33/h3-5,9,11-14,17-18,22,27H,6-8,10,15-16H2,1-2H3,(H,34,36,38).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine has a molecular weight of 603.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine is sourced from PubChem (CID 146240741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).