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

C23H26ClF2N7O2 — CID 162747991

IUPAC4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C23H26ClF2N7O2/c1-13-17(10-28-33(13)21-8-23(21,25)26)30-22-27-9-14-6-15(24)18(7-16(14)29-22)31-2-4-32(5-3-31)19-11-35-12-20(19)34/h6-7,9-10,19-21,34H,2-5,8,11-12H2,1H3,(H,27,29,30)
InChIKeyTWCFWJYEVPLCCQ-UHFFFAOYSA-N
MW505.96 g/mol
LogP2.99
Rot. Bonds5

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

4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (PubChem CID 162747991) has the molecular formula C23H26ClF2N7O2 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
PubChem CID162747991
Molecular FormulaC23H26ClF2N7O2
Molecular Weight505.96 g/mol
Exact Mass505.18
IUPAC Name4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C23H26ClF2N7O2/c1-13-17(10-28-33(13)21-8-23(21,25)26)30-22-27-9-14-6-15(24)18(7-16(14)29-22)31-2-4-32(5-3-31)19-11-35-12-20(19)34/h6-7,9-10,19-21,34H,2-5,8,11-12H2,1H3,(H,27,29,30)
InChIKeyTWCFWJYEVPLCCQ-UHFFFAOYSA-N
XLogP2.99
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 52.99
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-difluorocyclopropyl)-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-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (CID 162747991) is 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-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-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is Cc1c(Nc2ncc3cc(Cl)c(N4CCN(C5COCC5O)CC4)cc3n2)cnn1C1CC1(F)F.
What is the InChIKey of 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is TWCFWJYEVPLCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N7O2/c1-13-17(10-28-33(13)21-8-23(21,25)26)30-22-27-9-14-6-15(24)18(7-16(14)29-22)31-2-4-32(5-3-31)19-11-35-12-20(19)34/h6-7,9-10,19-21,34H,2-5,8,11-12H2,1H3,(H,27,29,30).
What are the key properties of 4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
4-[4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 505.96 g/mol, XLogP of 2.99, 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-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 162747991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).