7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C28H27N7OS — CID 59325608

IUPAC7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1
InChIInChI=1S/C28H27N7OS/c1-18-30-16-21(17-31-18)19-3-5-22(6-4-19)33-28-32-15-20-13-24(27-29-9-12-37-27)26(14-25(20)34-28)36-23-7-10-35(2)11-8-23/h3-6,9,12-17,23H,7-8,10-11H2,1-2H3,(H,32,33,34)
InChIKeyAIGUSRUVPRZJPM-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.74
Rot. Bonds6

About 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine

7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325608) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325608
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC Name7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1
InChIInChI=1S/C28H27N7OS/c1-18-30-16-21(17-31-18)19-3-5-22(6-4-19)33-28-32-15-20-13-24(27-29-9-12-37-27)26(14-25(20)34-28)36-23-7-10-35(2)11-8-23/h3-6,9,12-17,23H,7-8,10-11H2,1-2H3,(H,32,33,34)
InChIKeyAIGUSRUVPRZJPM-UHFFFAOYSA-N
XLogP5.74
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325608) is 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine is Cc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1.
What is the InChIKey of 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is AIGUSRUVPRZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS/c1-18-30-16-21(17-31-18)19-3-5-22(6-4-19)33-28-32-15-20-13-24(27-29-9-12-37-27)26(14-25(20)34-28)36-23-7-10-35(2)11-8-23/h3-6,9,12-17,23H,7-8,10-11H2,1-2H3,(H,32,33,34).
What are the key properties of 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 509.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).