tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate

C31H31F2N7O4 — CID 155188330

IUPACtert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C31H31F2N7O4/c1-19-14-20(8-9-23(19)42-21-10-13-40-26(15-21)35-18-37-40)38-28-27-22(34-17-36-28)6-5-7-24(27)43-25-11-12-39(16-31(25,32)33)29(41)44-30(2,3)4/h5-10,13-15,17-18,25H,11-12,16H2,1-4H3,(H,34,36,38)
InChIKeyUUHFZFPFDVSDMK-UHFFFAOYSA-N
MW603.63 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 155188330) has the molecular formula C31H31F2N7O4 and a molecular weight of 603.63 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate
PubChem CID155188330
Molecular FormulaC31H31F2N7O4
Molecular Weight603.63 g/mol
Exact Mass603.24
IUPAC Nametert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C31H31F2N7O4/c1-19-14-20(8-9-23(19)42-21-10-13-40-26(15-21)35-18-37-40)38-28-27-22(34-17-36-28)6-5-7-24(27)43-25-11-12-39(16-31(25,32)33)29(41)44-30(2,3)4/h5-10,13-15,17-18,25H,11-12,16H2,1-4H3,(H,34,36,38)
InChIKeyUUHFZFPFDVSDMK-UHFFFAOYSA-N
XLogP6.54
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate (CID 155188330) is tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate is Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is UUHFZFPFDVSDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O4/c1-19-14-20(8-9-23(19)42-21-10-13-40-26(15-21)35-18-37-40)38-28-27-22(34-17-36-28)6-5-7-24(27)43-25-11-12-39(16-31(25,32)33)29(41)44-30(2,3)4/h5-10,13-15,17-18,25H,11-12,16H2,1-4H3,(H,34,36,38).
What are the key properties of tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 603.63 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155188330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).