tert-butyl 4-[2-(3-methoxyanilino)-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

C53H58N10O6S2 — CID 159684829

IUPACtert-butyl 4-[2-(3-methoxyanilino)-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
SMILESCCCOc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)c1.COc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c1
InChIInChI=1S/C28H31N5O4S.C25H27N5O2S/c1-28(2,3)37-27(34)33-11-8-20(9-12-33)36-24-16-23-18(14-22(24)25-29-10-13-38-25)17-30-26(32-23)31-19-6-5-7-21(15-19)35-4;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/h5-7,10,13-17,20H,8-9,11-12H2,1-4H3,(H,30,31,32);3-5,10,12-16,19,26H,2,6-9,11H2,1H3,(H,28,29,30)
InChIKeyMVQRFUUPHMBSNS-UHFFFAOYSA-N
MW995.24 g/mol
LogP11.70
Rot. Bonds14

About tert-butyl 4-[2-(3-methoxyanilino)-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-methoxyanilino)-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 159684829) has the molecular formula C53H58N10O6S2 and a molecular weight of 995.24 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methoxyanilino)-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-methoxyanilino)-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 CID159684829
Molecular FormulaC53H58N10O6S2
Molecular Weight995.24 g/mol
Exact Mass994.40
IUPAC Nametert-butyl 4-[2-(3-methoxyanilino)-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
SMILESCCCOc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)c1.COc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c1
InChIInChI=1S/C28H31N5O4S.C25H27N5O2S/c1-28(2,3)37-27(34)33-11-8-20(9-12-33)36-24-16-23-18(14-22(24)25-29-10-13-38-25)17-30-26(32-23)31-19-6-5-7-21(15-19)35-4;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/h5-7,10,13-17,20H,8-9,11-12H2,1-4H3,(H,30,31,32);3-5,10,12-16,19,26H,2,6-9,11H2,1H3,(H,28,29,30)
InChIKeyMVQRFUUPHMBSNS-UHFFFAOYSA-N
XLogP11.70
TPSA179.89 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.24
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 4-[2-(3-methoxyanilino)-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-methoxyanilino)-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-methoxyanilino)-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 159684829) is tert-butyl 4-[2-(3-methoxyanilino)-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-methoxyanilino)-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-methoxyanilino)-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 CCCOc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)c1.COc1cccc(Nc2ncc3cc(-c4nccs4)c(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c1.
What is the InChIKey of tert-butyl 4-[2-(3-methoxyanilino)-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 MVQRFUUPHMBSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S.C25H27N5O2S/c1-28(2,3)37-27(34)33-11-8-20(9-12-33)36-24-16-23-18(14-22(24)25-29-10-13-38-25)17-30-26(32-23)31-19-6-5-7-21(15-19)35-4;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/h5-7,10,13-17,20H,8-9,11-12H2,1-4H3,(H,30,31,32);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-methoxyanilino)-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-methoxyanilino)-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 995.24 g/mol, XLogP of 11.70, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methoxyanilino)-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 159684829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).