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

C27H24F3N7O2 — CID 146241386

IUPAC5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cc(F)cc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H24F3N7O2/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(28)11-22(25)39-23-6-7-36(2)13-27(23,29)30/h3-5,8-12,14-15,23H,6-7,13H2,1-2H3,(H,31,33,35)/t23-/m0/s1
InChIKeyTXCQCMLMNBGYGD-QHCPKHFHSA-N
MW535.53 g/mol
LogP5.37
Rot. Bonds6

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

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146241386) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146241386
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cc(F)cc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H24F3N7O2/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(28)11-22(25)39-23-6-7-36(2)13-27(23,29)30/h3-5,8-12,14-15,23H,6-7,13H2,1-2H3,(H,31,33,35)/t23-/m0/s1
InChIKeyTXCQCMLMNBGYGD-QHCPKHFHSA-N
XLogP5.37
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146241386) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3cc(F)cc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is TXCQCMLMNBGYGD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F3N7O2/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(28)11-22(25)39-23-6-7-36(2)13-27(23,29)30/h3-5,8-12,14-15,23H,6-7,13H2,1-2H3,(H,31,33,35)/t23-/m0/s1.
What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 535.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146241386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).