4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol

C22H26ClF2N7O2 — CID 162748002

IUPAC4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1CC(F)F
InChIInChI=1S/C22H26ClF2N7O2/c1-13-17(9-27-32(13)10-21(24)25)29-22-26-8-14-6-15(23)18(7-16(14)28-22)30-2-4-31(5-3-30)19-11-34-12-20(19)33/h6-9,19-21,33H,2-5,10-12H2,1H3,(H,26,28,29)
InChIKeyKRNTUJPALWSWGC-UHFFFAOYSA-N
MW493.95 g/mol
LogP2.68
Rot. Bonds6

About 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol

4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (PubChem CID 162748002) has the molecular formula C22H26ClF2N7O2 and a molecular weight of 493.95 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
PubChem CID162748002
Molecular FormulaC22H26ClF2N7O2
Molecular Weight493.95 g/mol
Exact Mass493.18
IUPAC Name4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1CC(F)F
InChIInChI=1S/C22H26ClF2N7O2/c1-13-17(9-27-32(13)10-21(24)25)29-22-26-8-14-6-15(23)18(7-16(14)28-22)30-2-4-31(5-3-30)19-11-34-12-20(19)33/h6-9,19-21,33H,2-5,10-12H2,1H3,(H,26,28,29)
InChIKeyKRNTUJPALWSWGC-UHFFFAOYSA-N
XLogP2.68
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (CID 162748002) is 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is Cc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1CC(F)F.
What is the InChIKey of 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is KRNTUJPALWSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N7O2/c1-13-17(9-27-32(13)10-21(24)25)29-22-26-8-14-6-15(23)18(7-16(14)28-22)30-2-4-31(5-3-30)19-11-34-12-20(19)33/h6-9,19-21,33H,2-5,10-12H2,1H3,(H,26,28,29).
What are the key properties of 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 493.95 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 162748002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).