4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole

C22H26F2N6O2 — CID 126896480

IUPAC4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
SMILESCn1ncc2c1CCOC2CN1CCN(c2ccc3ncnc(OCC(F)F)c3c2)CC1
InChIInChI=1S/C22H26F2N6O2/c1-28-19-4-9-31-20(17(19)11-27-28)12-29-5-7-30(8-6-29)15-2-3-18-16(10-15)22(26-14-25-18)32-13-21(23)24/h2-3,10-11,14,20-21H,4-9,12-13H2,1H3
InChIKeyQVARUYHEGVPZEW-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.44
Rot. Bonds6

About 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole

4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole (PubChem CID 126896480) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole.

Molecular Properties

Compound Name4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
PubChem CID126896480
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
SMILESCn1ncc2c1CCOC2CN1CCN(c2ccc3ncnc(OCC(F)F)c3c2)CC1
InChIInChI=1S/C22H26F2N6O2/c1-28-19-4-9-31-20(17(19)11-27-28)12-29-5-7-30(8-6-29)15-2-3-18-16(10-15)22(26-14-25-18)32-13-21(23)24/h2-3,10-11,14,20-21H,4-9,12-13H2,1H3
InChIKeyQVARUYHEGVPZEW-UHFFFAOYSA-N
XLogP2.44
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126896557
4-(2,2-difluoroethoxy)-6-[4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazoline
CID 126896504
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 126896543
4-(2,2-difluoroethoxy)-6-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]quinazoline
CID 126896570
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 126896518
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
CID 126896534
2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 126896530
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpyrazin-2-one
CID 126896494
2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 126896472
6-[4-(1,4-dioxepan-6-ylmethyl)piperazin-1-yl]-4-methoxyquinazoline
CID 126894882
6-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-methoxyquinazoline
CID 126894883
3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
CID 126896553

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The IUPAC name of 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole (CID 126896480) is 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole.
What is the SMILES notation for 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The canonical SMILES for 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole is Cn1ncc2c1CCOC2CN1CCN(c2ccc3ncnc(OCC(F)F)c3c2)CC1.
What is the InChIKey of 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The InChIKey is QVARUYHEGVPZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-28-19-4-9-31-20(17(19)11-27-28)12-29-5-7-30(8-6-29)15-2-3-18-16(10-15)22(26-14-25-18)32-13-21(23)24/h2-3,10-11,14,20-21H,4-9,12-13H2,1H3.
What are the key properties of 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole has a molecular weight of 444.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole is sourced from PubChem (CID 126896480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).