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

C21H24ClF2N7O2 — CID 162747918

IUPAC4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1C(F)F
InChIInChI=1S/C21H24ClF2N7O2/c1-12-16(9-26-31(12)20(23)24)28-21-25-8-13-6-14(22)17(7-15(13)27-21)29-2-4-30(5-3-29)18-10-33-11-19(18)32/h6-9,18-20,32H,2-5,10-11H2,1H3,(H,25,27,28)
InChIKeyDPWXTLRTIIODPI-UHFFFAOYSA-N
MW479.92 g/mol
LogP2.81
Rot. Bonds5

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

4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (PubChem CID 162747918) has the molecular formula C21H24ClF2N7O2 and a molecular weight of 479.92 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
PubChem CID162747918
Molecular FormulaC21H24ClF2N7O2
Molecular Weight479.92 g/mol
Exact Mass479.16
IUPAC Name4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1C(F)F
InChIInChI=1S/C21H24ClF2N7O2/c1-12-16(9-26-31(12)20(23)24)28-21-25-8-13-6-14(22)17(7-15(13)27-21)29-2-4-30(5-3-29)18-10-33-11-19(18)32/h6-9,18-20,32H,2-5,10-11H2,1H3,(H,25,27,28)
InChIKeyDPWXTLRTIIODPI-UHFFFAOYSA-N
XLogP2.81
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.81
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-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of 4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (CID 162747918) is 4-[4-[6-chloro-2-[[1-(difluoromethyl)-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-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for 4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is Cc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1C(F)F.
What is the InChIKey of 4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is DPWXTLRTIIODPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N7O2/c1-12-16(9-26-31(12)20(23)24)28-21-25-8-13-6-14(22)17(7-15(13)27-21)29-2-4-30(5-3-29)18-10-33-11-19(18)32/h6-9,18-20,32H,2-5,10-11H2,1H3,(H,25,27,28).
What are the key properties of 4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
4-[4-[6-chloro-2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 479.92 g/mol, XLogP of 2.81, 5 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-(difluoromethyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 162747918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).