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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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).