3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one

C21H22F3N5O — CID 126897319

IUPAC3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one
SMILESCC(C)n1cnc2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)ccc2c1=O
InChIInChI=1S/C21H22F3N5O/c1-14(2)29-13-26-18-12-15(5-6-16(18)20(29)30)27-8-10-28(11-9-27)19-17(21(22,23)24)4-3-7-25-19/h3-7,12-14H,8-11H2,1-2H3
InChIKeyWZFANXXVMKBMTI-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.72
Rot. Bonds3

About 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one

3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126897319) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one
PubChem CID126897319
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one
SMILESCC(C)n1cnc2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)ccc2c1=O
InChIInChI=1S/C21H22F3N5O/c1-14(2)29-13-26-18-12-15(5-6-16(18)20(29)30)27-8-10-28(11-9-27)19-17(21(22,23)24)4-3-7-25-19/h3-7,12-14H,8-11H2,1-2H3
InChIKeyWZFANXXVMKBMTI-UHFFFAOYSA-N
XLogP3.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-propan-2-yl-7-(4-pyridin-4-ylpiperazin-1-yl)quinazolin-4-one
CID 126897323
3-propan-2-yl-7-(4-pyrazolo[1,5-a]pyrazin-4-ylpiperazin-1-yl)quinazolin-4-one
CID 126897369
7-(4-cyclopentylpiperazin-1-yl)-3-propan-2-ylquinazolin-4-one
CID 126897338
3-propan-2-yl-7-(4-quinoxalin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126897557
7-[4-(2-hydroxycyclobutyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897590
7-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897342
7-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897389
7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897381
7-[4-[(2-methylpyrimidin-5-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897440
7-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897624
7-[4-[(2-methyl-3-oxopyridazin-4-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897419
7-[4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897524

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one (CID 126897319) is 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one is CC(C)n1cnc2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)ccc2c1=O.
What is the InChIKey of 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is WZFANXXVMKBMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-14(2)29-13-26-18-12-15(5-6-16(18)20(29)30)27-8-10-28(11-9-27)19-17(21(22,23)24)4-3-7-25-19/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one?
3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 417.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126897319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).