[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C22H22F3N5O3 — CID 10647689

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H22F3N5O3/c1-32-17-11-14-16(12-18(17)33-2)27-21(28-19(14)26)30-9-7-29(8-10-30)20(31)13-5-3-4-6-15(13)22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H2,26,27,28)
InChIKeyCTKIHMWDMFAPKL-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.21
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 10647689) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID10647689
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H22F3N5O3/c1-32-17-11-14-16(12-18(17)33-2)27-21(28-19(14)26)30-9-7-29(8-10-30)20(31)13-5-3-4-6-15(13)22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H2,26,27,28)
InChIKeyCTKIHMWDMFAPKL-UHFFFAOYSA-N
XLogP3.21
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 10647689) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1cc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is CTKIHMWDMFAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-32-17-11-14-16(12-18(17)33-2)27-21(28-19(14)26)30-9-7-29(8-10-30)20(31)13-5-3-4-6-15(13)22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H2,26,27,28).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 461.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10647689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).