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

C29H28N6O2S — CID 59325572

IUPACN-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1ncccc1-c1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCN(C)CC4)cc3n2)cc1
InChIInChI=1S/C29H28N6O2S/c1-35-13-9-22(10-14-35)37-26-17-25-20(16-24(26)28-31-12-15-38-28)18-32-29(34-25)33-21-7-5-19(6-8-21)23-4-3-11-30-27(23)36-2/h3-8,11-12,15-18,22H,9-10,13-14H2,1-2H3,(H,32,33,34)
InChIKeyXQNAVZRHYGLSMW-UHFFFAOYSA-N
MW524.65 g/mol
LogP6.04
Rot. Bonds7

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

N-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325572) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325572
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC NameN-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1ncccc1-c1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCN(C)CC4)cc3n2)cc1
InChIInChI=1S/C29H28N6O2S/c1-35-13-9-22(10-14-35)37-26-17-25-20(16-24(26)28-31-12-15-38-28)18-32-29(34-25)33-21-7-5-19(6-8-21)23-4-3-11-30-27(23)36-2/h3-8,11-12,15-18,22H,9-10,13-14H2,1-2H3,(H,32,33,34)
InChIKeyXQNAVZRHYGLSMW-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-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325572) is N-[4-(2-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-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is COc1ncccc1-c1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCN(C)CC4)cc3n2)cc1.
What is the InChIKey of N-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is XQNAVZRHYGLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-35-13-9-22(10-14-35)37-26-17-25-20(16-24(26)28-31-12-15-38-28)18-32-29(34-25)33-21-7-5-19(6-8-21)23-4-3-11-30-27(23)36-2/h3-8,11-12,15-18,22H,9-10,13-14H2,1-2H3,(H,32,33,34).
What are the key properties of N-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[4-(2-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-[4-(2-methoxy-3-pyridinyl)phenyl]-7-(1-methylpiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).