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

C22H23Cl2F2N7O2 — CID 162748021

IUPAC4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESOC1COCC1N1CCN(c2cc3nc(Nc4cnn(C5CC5(F)F)c4Cl)ncc3cc2Cl)CC1
InChIInChI=1S/C22H23Cl2F2N7O2/c23-13-5-12-8-27-21(30-15-9-28-33(20(15)24)19-7-22(19,25)26)29-14(12)6-16(13)31-1-3-32(4-2-31)17-10-35-11-18(17)34/h5-6,8-9,17-19,34H,1-4,7,10-11H2,(H,27,29,30)
InChIKeyRGCHAASDDPIUHQ-UHFFFAOYSA-N
MW526.38 g/mol
LogP3.34
Rot. Bonds5

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

4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (PubChem CID 162748021) has the molecular formula C22H23Cl2F2N7O2 and a molecular weight of 526.38 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
PubChem CID162748021
Molecular FormulaC22H23Cl2F2N7O2
Molecular Weight526.38 g/mol
Exact Mass525.13
IUPAC Name4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
SMILESOC1COCC1N1CCN(c2cc3nc(Nc4cnn(C5CC5(F)F)c4Cl)ncc3cc2Cl)CC1
InChIInChI=1S/C22H23Cl2F2N7O2/c23-13-5-12-8-27-21(30-15-9-28-33(20(15)24)19-7-22(19,25)26)29-14(12)6-16(13)31-1-3-32(4-2-31)17-10-35-11-18(17)34/h5-6,8-9,17-19,34H,1-4,7,10-11H2,(H,27,29,30)
InChIKeyRGCHAASDDPIUHQ-UHFFFAOYSA-N
XLogP3.34
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (CID 162748021) is 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is OC1COCC1N1CCN(c2cc3nc(Nc4cnn(C5CC5(F)F)c4Cl)ncc3cc2Cl)CC1.
What is the InChIKey of 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is RGCHAASDDPIUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F2N7O2/c23-13-5-12-8-27-21(30-15-9-28-33(20(15)24)19-7-22(19,25)26)29-14(12)6-16(13)31-1-3-32(4-2-31)17-10-35-11-18(17)34/h5-6,8-9,17-19,34H,1-4,7,10-11H2,(H,27,29,30).
What are the key properties of 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 526.38 g/mol, XLogP of 3.34, 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-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 162748021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).