methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate

C24H22FN5O3S — CID 59325455

IUPACmethyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1
InChIInChI=1S/C24H22FN5O3S/c1-32-23(31)20-13-34-22(29-20)18-9-14-12-27-24(28-16-4-2-3-15(25)10-16)30-19(14)11-21(18)33-17-5-7-26-8-6-17/h2-4,9-13,17,26H,5-8H2,1H3,(H,27,28,30)
InChIKeyBSWHIVJJROZYTN-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.55
Rot. Bonds6

About methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate

methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 59325455) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate
PubChem CID59325455
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Namemethyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1
InChIInChI=1S/C24H22FN5O3S/c1-32-23(31)20-13-34-22(29-20)18-9-14-12-27-24(28-16-4-2-3-15(25)10-16)30-19(14)11-21(18)33-17-5-7-26-8-6-17/h2-4,9-13,17,26H,5-8H2,1H3,(H,27,28,30)
InChIKeyBSWHIVJJROZYTN-UHFFFAOYSA-N
XLogP4.55
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate (CID 59325455) is methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1.
What is the InChIKey of methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is BSWHIVJJROZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-32-23(31)20-13-34-22(29-20)18-9-14-12-27-24(28-16-4-2-3-15(25)10-16)30-19(14)11-21(18)33-17-5-7-26-8-6-17/h2-4,9-13,17,26H,5-8H2,1H3,(H,27,28,30).
What are the key properties of methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59325455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).