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

C27H26F2N8O2 — CID 146250709

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine
SMILESCc1cc(Nc2ncnc3cc(N)cc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H26F2N8O2/c1-16-9-18(3-4-21(16)38-19-5-8-37-24(12-19)32-15-34-37)35-26-25-20(31-14-33-26)10-17(30)11-22(25)39-23-6-7-36(2)13-27(23,28)29/h3-5,8-12,14-15,23H,6-7,13,30H2,1-2H3,(H,31,33,35)
InChIKeyUBVNZFYGRMRQBW-UHFFFAOYSA-N
MW532.56 g/mol
LogP4.82
Rot. Bonds6

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

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine (PubChem CID 146250709) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine
PubChem CID146250709
Molecular FormulaC27H26F2N8O2
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine
SMILESCc1cc(Nc2ncnc3cc(N)cc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H26F2N8O2/c1-16-9-18(3-4-21(16)38-19-5-8-37-24(12-19)32-15-34-37)35-26-25-20(31-14-33-26)10-17(30)11-22(25)39-23-6-7-36(2)13-27(23,28)29/h3-5,8-12,14-15,23H,6-7,13,30H2,1-2H3,(H,31,33,35)
InChIKeyUBVNZFYGRMRQBW-UHFFFAOYSA-N
XLogP4.82
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine (CID 146250709) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine is Cc1cc(Nc2ncnc3cc(N)cc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine?
The InChIKey is UBVNZFYGRMRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c1-16-9-18(3-4-21(16)38-19-5-8-37-24(12-19)32-15-34-37)35-26-25-20(31-14-33-26)10-17(30)11-22(25)39-23-6-7-36(2)13-27(23,28)29/h3-5,8-12,14-15,23H,6-7,13,30H2,1-2H3,(H,31,33,35).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine has a molecular weight of 532.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine is sourced from PubChem (CID 146250709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).