tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C52H56N10O6S2 — CID 158411224

IUPACtert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(O)c4)ncc3cc2-c2nccs2)CC1.CCCOc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C27H29N5O4S.C25H27N5O2S/c1-27(2,3)36-26(34)32-10-7-20(8-11-32)35-23-15-22-17(13-21(23)24-28-9-12-37-24)16-29-25(31-22)30-18-5-4-6-19(33)14-18;1-2-11-31-20-5-3-4-18(14-20)29-25-28-16-17-13-21(24-27-10-12-33-24)23(15-22(17)30-25)32-19-6-8-26-9-7-19/h4-6,9,12-16,20,33H,7-8,10-11H2,1-3H3,(H,29,30,31);3-5,10,12-16,19,26H,2,6-9,11H2,1H3,(H,28,29,30)
InChIKeyGZIKITFKAMMMTC-UHFFFAOYSA-N
MW981.22 g/mol
LogP11.40
Rot. Bonds13

About tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 158411224) has the molecular formula C52H56N10O6S2 and a molecular weight of 981.22 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID158411224
Molecular FormulaC52H56N10O6S2
Molecular Weight981.22 g/mol
Exact Mass980.38
IUPAC Nametert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(O)c4)ncc3cc2-c2nccs2)CC1.CCCOc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C27H29N5O4S.C25H27N5O2S/c1-27(2,3)36-26(34)32-10-7-20(8-11-32)35-23-15-22-17(13-21(23)24-28-9-12-37-24)16-29-25(31-22)30-18-5-4-6-19(33)14-18;1-2-11-31-20-5-3-4-18(14-20)29-25-28-16-17-13-21(24-27-10-12-33-24)23(15-22(17)30-25)32-19-6-8-26-9-7-19/h4-6,9,12-16,20,33H,7-8,10-11H2,1-3H3,(H,29,30,31);3-5,10,12-16,19,26H,2,6-9,11H2,1H3,(H,28,29,30)
InChIKeyGZIKITFKAMMMTC-UHFFFAOYSA-N
XLogP11.40
TPSA190.89 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.22
LogP ≤ 511.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 158411224) is tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(O)c4)ncc3cc2-c2nccs2)CC1.CCCOc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)c1.
What is the InChIKey of tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is GZIKITFKAMMMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S.C25H27N5O2S/c1-27(2,3)36-26(34)32-10-7-20(8-11-32)35-23-15-22-17(13-21(23)24-28-9-12-37-24)16-29-25(31-22)30-18-5-4-6-19(33)14-18;1-2-11-31-20-5-3-4-18(14-20)29-25-28-16-17-13-21(24-27-10-12-33-24)23(15-22(17)30-25)32-19-6-8-26-9-7-19/h4-6,9,12-16,20,33H,7-8,10-11H2,1-3H3,(H,29,30,31);3-5,10,12-16,19,26H,2,6-9,11H2,1H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 981.22 g/mol, XLogP of 11.40, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-hydroxyanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;7-piperidin-4-yloxy-N-(3-propoxyphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 158411224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).