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

C32H33F2N7O5 — CID 146250705

IUPACtert-butyl (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1
InChIInChI=1S/C32H33F2N7O5/c1-19-12-20(6-7-24(19)44-21-8-11-41-27(15-21)36-18-38-41)39-29-28-23(35-17-37-29)13-22(43-5)14-25(28)45-26-9-10-40(16-32(26,33)34)30(42)46-31(2,3)4/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39)/t26-/m0/s1
InChIKeyIYNQWKFLOLDXKH-SANMLTNESA-N
MW633.66 g/mol
LogP6.55
Rot. Bonds7

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

tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 146250705) has the molecular formula C32H33F2N7O5 and a molecular weight of 633.66 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-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 (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate
PubChem CID146250705
Molecular FormulaC32H33F2N7O5
Molecular Weight633.66 g/mol
Exact Mass633.25
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1
InChIInChI=1S/C32H33F2N7O5/c1-19-12-20(6-7-24(19)44-21-8-11-41-27(15-21)36-18-38-41)39-29-28-23(35-17-37-29)13-22(43-5)14-25(28)45-26-9-10-40(16-32(26,33)34)30(42)46-31(2,3)4/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39)/t26-/m0/s1
InChIKeyIYNQWKFLOLDXKH-SANMLTNESA-N
XLogP6.55
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-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 (4S)-3,3-difluoro-4-[7-methoxy-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 (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate (CID 146250705) is tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-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 (4S)-3,3-difluoro-4-[7-methoxy-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 (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate is COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is IYNQWKFLOLDXKH-SANMLTNESA-N. The full InChI is InChI=1S/C32H33F2N7O5/c1-19-12-20(6-7-24(19)44-21-8-11-41-27(15-21)36-18-38-41)39-29-28-23(35-17-37-29)13-22(43-5)14-25(28)45-26-9-10-40(16-32(26,33)34)30(42)46-31(2,3)4/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39)/t26-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-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 633.66 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-[7-methoxy-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 146250705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).