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

C24H22F3N5O2S — CID 67102704

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O2S/c1-33-18-10-15(24(25,26)27)9-16(11-18)31-23-30-13-14-8-19(22-29-6-7-35-22)21(12-20(14)32-23)34-17-2-4-28-5-3-17/h6-13,17,28H,2-5H2,1H3,(H,30,31,32)
InChIKeyMIBDNVNOIJFMDC-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.66
Rot. Bonds6

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

N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 67102704) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID67102704
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O2S/c1-33-18-10-15(24(25,26)27)9-16(11-18)31-23-30-13-14-8-19(22-29-6-7-35-22)21(12-20(14)32-23)34-17-2-4-28-5-3-17/h6-13,17,28H,2-5H2,1H3,(H,30,31,32)
InChIKeyMIBDNVNOIJFMDC-UHFFFAOYSA-N
XLogP5.66
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 67102704) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is COc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is MIBDNVNOIJFMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-33-18-10-15(24(25,26)27)9-16(11-18)31-23-30-13-14-8-19(22-29-6-7-35-22)21(12-20(14)32-23)34-17-2-4-28-5-3-17/h6-13,17,28H,2-5H2,1H3,(H,30,31,32).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 501.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 67102704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).