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

C29H28N6O2S — CID 59325342

IUPACN-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)c2)c1
InChIInChI=1S/C29H28N6O2S/c1-35-9-6-23(7-10-35)37-27-15-26-21(14-25(27)28-31-8-11-38-28)17-32-29(34-26)33-22-5-3-4-19(12-22)20-13-24(36-2)18-30-16-20/h3-5,8,11-18,23H,6-7,9-10H2,1-2H3,(H,32,33,34)
InChIKeyKFQNRYYLYXWCMT-UHFFFAOYSA-N
MW524.65 g/mol
LogP6.04
Rot. Bonds7

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

N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325342) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325342
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC NameN-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)c2)c1
InChIInChI=1S/C29H28N6O2S/c1-35-9-6-23(7-10-35)37-27-15-26-21(14-25(27)28-31-8-11-38-28)17-32-29(34-26)33-22-5-3-4-19(12-22)20-13-24(36-2)18-30-16-20/h3-5,8,11-18,23H,6-7,9-10H2,1-2H3,(H,32,33,34)
InChIKeyKFQNRYYLYXWCMT-UHFFFAOYSA-N
XLogP6.04
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
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-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325342) is N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is COc1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)c2)c1.
What is the InChIKey of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is KFQNRYYLYXWCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-35-9-6-23(7-10-35)37-27-15-26-21(14-25(27)28-31-8-11-38-28)17-32-29(34-26)33-22-5-3-4-19(12-22)20-13-24(36-2)18-30-16-20/h3-5,8,11-18,23H,6-7,9-10H2,1-2H3,(H,32,33,34).
What are the key properties of N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-(5-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 524.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 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-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).