3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H30F3N7O2 — CID 66898735

IUPAC3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C33H30F3N7O2/c1-19-6-7-20(31(44)41-24-5-3-4-23(16-24)33(34,35)36)14-25(19)26-15-22-18-40-32(37)42-29(22)28(30(26)45-2)21-8-9-27(39-17-21)43-12-10-38-11-13-43/h3-9,14-18,38H,10-13H2,1-2H3,(H,41,44)(H2,37,40,42)
InChIKeyLXBBDQAQLHITRE-UHFFFAOYSA-N
MW613.64 g/mol
LogP5.94
Rot. Bonds6

About 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898735) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898735
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C33H30F3N7O2/c1-19-6-7-20(31(44)41-24-5-3-4-23(16-24)33(34,35)36)14-25(19)26-15-22-18-40-32(37)42-29(22)28(30(26)45-2)21-8-9-27(39-17-21)43-12-10-38-11-13-43/h3-9,14-18,38H,10-13H2,1-2H3,(H,41,44)(H2,37,40,42)
InChIKeyLXBBDQAQLHITRE-UHFFFAOYSA-N
XLogP5.94
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898735) is 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LXBBDQAQLHITRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-19-6-7-20(31(44)41-24-5-3-4-23(16-24)33(34,35)36)14-25(19)26-15-22-18-40-32(37)42-29(22)28(30(26)45-2)21-8-9-27(39-17-21)43-12-10-38-11-13-43/h3-9,14-18,38H,10-13H2,1-2H3,(H,41,44)(H2,37,40,42).
What are the key properties of 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 613.64 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(6-piperazin-1-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).