7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one

C21H22F2N6O2 — CID 126898256

IUPAC7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(c4nccn(C5CC5)c4=O)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C21H22F2N6O2/c22-18(23)12-28-13-25-17-11-15(3-4-16(17)20(28)30)26-7-9-27(10-8-26)19-21(31)29(6-5-24-19)14-1-2-14/h3-6,11,13-14,18H,1-2,7-10,12H2
InChIKeyDXZYMBMSLUVZLY-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.88
Rot. Bonds5

About 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one

7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (PubChem CID 126898256) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
PubChem CID126898256
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(c4nccn(C5CC5)c4=O)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C21H22F2N6O2/c22-18(23)12-28-13-25-17-11-15(3-4-16(17)20(28)30)26-7-9-27(10-8-26)19-21(31)29(6-5-24-19)14-1-2-14/h3-6,11,13-14,18H,1-2,7-10,12H2
InChIKeyDXZYMBMSLUVZLY-UHFFFAOYSA-N
XLogP1.88
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one with MolForge

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Related Compounds

3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126897983
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898251
3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898061
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
3-(cyclopropylmethyl)-7-[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126897882
3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
CID 126898039
3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898139

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The IUPAC name of 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (CID 126898256) is 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.
What is the SMILES notation for 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The canonical SMILES for 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is O=c1c2ccc(N3CCN(c4nccn(C5CC5)c4=O)CC3)cc2ncn1CC(F)F.
What is the InChIKey of 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The InChIKey is DXZYMBMSLUVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c22-18(23)12-28-13-25-17-11-15(3-4-16(17)20(28)30)26-7-9-27(10-8-26)19-21(31)29(6-5-24-19)14-1-2-14/h3-6,11,13-14,18H,1-2,7-10,12H2.
What are the key properties of 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one has a molecular weight of 428.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126898256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).