3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile

C19H17F2N7O — CID 126897983

IUPAC3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C19H17F2N7O/c20-17(21)11-28-12-25-15-9-13(1-2-14(15)19(28)29)26-5-7-27(8-6-26)18-16(10-22)23-3-4-24-18/h1-4,9,12,17H,5-8,11H2
InChIKeyBQFGYGOHEMCOAN-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.65
Rot. Bonds4

About 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 126897983) has the molecular formula C19H17F2N7O and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID126897983
Molecular FormulaC19H17F2N7O
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C19H17F2N7O/c20-17(21)11-28-12-25-15-9-13(1-2-14(15)19(28)29)26-5-7-27(8-6-26)18-16(10-22)23-3-4-24-18/h1-4,9,12,17H,5-8,11H2
InChIKeyBQFGYGOHEMCOAN-UHFFFAOYSA-N
XLogP1.65
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-[4-(3-methyl-4-oxoquinazolin-7-yl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 126896874
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
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-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
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-(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-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898110

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 126897983) is 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1.
What is the InChIKey of 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is BQFGYGOHEMCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O/c20-17(21)11-28-12-25-15-9-13(1-2-14(15)19(28)29)26-5-7-27(8-6-26)18-16(10-22)23-3-4-24-18/h1-4,9,12,17H,5-8,11H2.
What are the key properties of 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 397.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 126897983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).