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

C27H27N7OS — CID 67102374

IUPAC7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4cccc(-c5cnn(C)c5)c4)ncc3cc2-c2nccs2)CC1
InChIInChI=1S/C27H27N7OS/c1-33-9-6-22(7-10-33)35-25-14-24-19(13-23(25)26-28-8-11-36-26)15-29-27(32-24)31-21-5-3-4-18(12-21)20-16-30-34(2)17-20/h3-5,8,11-17,22H,6-7,9-10H2,1-2H3,(H,29,31,32)
InChIKeyMOLNYWXMRPZEHV-UHFFFAOYSA-N
MW497.63 g/mol
LogP5.37
Rot. Bonds6

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

7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 67102374) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID67102374
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4cccc(-c5cnn(C)c5)c4)ncc3cc2-c2nccs2)CC1
InChIInChI=1S/C27H27N7OS/c1-33-9-6-22(7-10-33)35-25-14-24-19(13-23(25)26-28-8-11-36-26)15-29-27(32-24)31-21-5-3-4-18(12-21)20-16-30-34(2)17-20/h3-5,8,11-17,22H,6-7,9-10H2,1-2H3,(H,29,31,32)
InChIKeyMOLNYWXMRPZEHV-UHFFFAOYSA-N
XLogP5.37
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.37
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-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 67102374) is 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine is CN1CCC(Oc2cc3nc(Nc4cccc(-c5cnn(C)c5)c4)ncc3cc2-c2nccs2)CC1.
What is the InChIKey of 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is MOLNYWXMRPZEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS/c1-33-9-6-22(7-10-33)35-25-14-24-19(13-23(25)26-28-8-11-36-26)15-29-27(32-24)31-21-5-3-4-18(12-21)20-16-30-34(2)17-20/h3-5,8,11-17,22H,6-7,9-10H2,1-2H3,(H,29,31,32).
What are the key properties of 7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
7-(1-methylpiperidin-4-yl)oxy-N-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 497.63 g/mol, XLogP of 5.37, 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-[3-(1-methylpyrazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 67102374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).