N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C28H26N6O2S — CID 59325474

IUPACN-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)c1
InChIInChI=1S/C28H26N6O2S/c1-35-23-12-19(15-30-17-23)18-3-2-4-21(11-18)33-28-32-16-20-13-24(27-31-9-10-37-27)26(14-25(20)34-28)36-22-5-7-29-8-6-22/h2-4,9-17,22,29H,5-8H2,1H3,(H,32,33,34)
InChIKeyQVQOQYNZQCYALY-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.70
Rot. Bonds7

About N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325474) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325474
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC NameN-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)c1
InChIInChI=1S/C28H26N6O2S/c1-35-23-12-19(15-30-17-23)18-3-2-4-21(11-18)33-28-32-16-20-13-24(27-31-9-10-37-27)26(14-25(20)34-28)36-22-5-7-29-8-6-22/h2-4,9-17,22,29H,5-8H2,1H3,(H,32,33,34)
InChIKeyQVQOQYNZQCYALY-UHFFFAOYSA-N
XLogP5.70
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325474) is N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is COc1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)c1.
What is the InChIKey of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is QVQOQYNZQCYALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-35-23-12-19(15-30-17-23)18-3-2-4-21(11-18)33-28-32-16-20-13-24(27-31-9-10-37-27)26(14-25(20)34-28)36-22-5-7-29-8-6-22/h2-4,9-17,22,29H,5-8H2,1H3,(H,32,33,34).
What are the key properties of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 510.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).