7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C28H26N6OS — CID 59325679

IUPAC7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4ccc(-c5ccncc5)cc4)ncc3cc2-c2nccs2)CC1
InChIInChI=1S/C28H26N6OS/c1-34-13-8-23(9-14-34)35-26-17-25-21(16-24(26)27-30-12-15-36-27)18-31-28(33-25)32-22-4-2-19(3-5-22)20-6-10-29-11-7-20/h2-7,10-12,15-18,23H,8-9,13-14H2,1H3,(H,31,32,33)
InChIKeyIBFHTNHQIZKOFR-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.03
Rot. Bonds6

About 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325679) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325679
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC Name7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4ccc(-c5ccncc5)cc4)ncc3cc2-c2nccs2)CC1
InChIInChI=1S/C28H26N6OS/c1-34-13-8-23(9-14-34)35-26-17-25-21(16-24(26)27-30-12-15-36-27)18-31-28(33-25)32-22-4-2-19(3-5-22)20-6-10-29-11-7-20/h2-7,10-12,15-18,23H,8-9,13-14H2,1H3,(H,31,32,33)
InChIKeyIBFHTNHQIZKOFR-UHFFFAOYSA-N
XLogP6.03
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325679) is 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is CN1CCC(Oc2cc3nc(Nc4ccc(-c5ccncc5)cc4)ncc3cc2-c2nccs2)CC1.
What is the InChIKey of 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is IBFHTNHQIZKOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-34-13-8-23(9-14-34)35-26-17-25-21(16-24(26)27-30-12-15-36-27)18-31-28(33-25)32-22-4-2-19(3-5-22)20-6-10-29-11-7-20/h2-7,10-12,15-18,23H,8-9,13-14H2,1H3,(H,31,32,33).
What are the key properties of 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 494.62 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).