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

C21H22F2N6O — CID 126898211

IUPAC7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(c4nccnc4C4CC4)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C21H22F2N6O/c22-18(23)12-29-13-26-17-11-15(3-4-16(17)21(29)30)27-7-9-28(10-8-27)20-19(14-1-2-14)24-5-6-25-20/h3-6,11,13-14,18H,1-2,7-10,12H2
InChIKeyGDKJUBZAOOTFQU-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.66
Rot. Bonds5

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

7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (PubChem CID 126898211) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
PubChem CID126898211
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(c4nccnc4C4CC4)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C21H22F2N6O/c22-18(23)12-29-13-26-17-11-15(3-4-16(17)21(29)30)27-7-9-28(10-8-27)20-19(14-1-2-14)24-5-6-25-20/h3-6,11,13-14,18H,1-2,7-10,12H2
InChIKeyGDKJUBZAOOTFQU-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126897983
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
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-[(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-(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-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
CID 126898039
3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898034
3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898110

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The IUPAC name of 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (CID 126898211) is 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.
What is the SMILES notation for 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The canonical SMILES for 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is O=c1c2ccc(N3CCN(c4nccnc4C4CC4)CC3)cc2ncn1CC(F)F.
What is the InChIKey of 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The InChIKey is GDKJUBZAOOTFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c22-18(23)12-29-13-26-17-11-15(3-4-16(17)21(29)30)27-7-9-28(10-8-27)20-19(14-1-2-14)24-5-6-25-20/h3-6,11,13-14,18H,1-2,7-10,12H2.
What are the key properties of 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one has a molecular weight of 412.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126898211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).