8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline

C20H26F2N6 — CID 175480726

IUPAC8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
SMILESCC1CCN1c1nc(-c2cnn(C3CCNCC3)c2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C20H26F2N6/c1-13-6-10-27(13)19-25-17(16-3-2-7-20(21,22)18(16)26-19)14-11-24-28(12-14)15-4-8-23-9-5-15/h11-13,15,23H,2-10H2,1H3
InChIKeyFBIGBUVAZIRYSM-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.29
Rot. Bonds3

About 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline

8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline (PubChem CID 175480726) has the molecular formula C20H26F2N6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline.

Molecular Properties

Compound Name8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
PubChem CID175480726
Molecular FormulaC20H26F2N6
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
SMILESCC1CCN1c1nc(-c2cnn(C3CCNCC3)c2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C20H26F2N6/c1-13-6-10-27(13)19-25-17(16-3-2-7-20(21,22)18(16)26-19)14-11-24-28(12-14)15-4-8-23-9-5-15/h11-13,15,23H,2-10H2,1H3
InChIKeyFBIGBUVAZIRYSM-UHFFFAOYSA-N
XLogP3.29
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Casein Kinase inhibitor A86
CID 134812748
N-[3-(dimethylamino)propyl]-N-[4-{2-(4-fluorophenyl)-6-(trifluoromethyl)-pyrazolo[1,5-a]pyridin-3-yl}pyrimidin-2-yl]amine
CID 10115337
2-(4-Fluorophenyl)-3-[2-(isopropylamino)-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 11711359
[4-(3-Isopropyl-1H-pyrazol-4-yl)-5-methyl-pyrimidin-2-yl]-(1-methyl-piperidin-4-yl)-amine
CID 49840033
US11124500, Example 13
CID 155385391
4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155385428
US11124500, Example 12
CID 155385442
N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155511764
4-(1-cyclopentylpyrazol-4-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 155532302
5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155538357
N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155545109
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155545924

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline?
The IUPAC name of 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline (CID 175480726) is 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline.
What is the SMILES notation for 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline?
The canonical SMILES for 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline is CC1CCN1c1nc(-c2cnn(C3CCNCC3)c2)c2c(n1)C(F)(F)CCC2.
What is the InChIKey of 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline?
The InChIKey is FBIGBUVAZIRYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6/c1-13-6-10-27(13)19-25-17(16-3-2-7-20(21,22)18(16)26-19)14-11-24-28(12-14)15-4-8-23-9-5-15/h11-13,15,23H,2-10H2,1H3.
What are the key properties of 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline?
8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline has a molecular weight of 388.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline is sourced from PubChem (CID 175480726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).