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

C24H28ClF2N7O2 — CID 162747777

IUPAC4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1N1CCN(C2(C)COCC2O)CC1
InChIInChI=1S/C24H28ClF2N7O2/c1-14-7-15-10-28-22(31-17-11-29-34(21(17)25)19-9-24(19,26)27)30-16(15)8-18(14)32-3-5-33(6-4-32)23(2)13-36-12-20(23)35/h7-8,10-11,19-20,35H,3-6,9,12-13H2,1-2H3,(H,28,30,31)
InChIKeyQPTCSDATEASTCL-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.38
Rot. Bonds5

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

4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 162747777) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID162747777
Molecular FormulaC24H28ClF2N7O2
Molecular Weight519.98 g/mol
Exact Mass519.20
IUPAC Name4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESCc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1N1CCN(C2(C)COCC2O)CC1
InChIInChI=1S/C24H28ClF2N7O2/c1-14-7-15-10-28-22(31-17-11-29-34(21(17)25)19-9-24(19,26)27)30-16(15)8-18(14)32-3-5-33(6-4-32)23(2)13-36-12-20(23)35/h7-8,10-11,19-20,35H,3-6,9,12-13H2,1-2H3,(H,28,30,31)
InChIKeyQPTCSDATEASTCL-UHFFFAOYSA-N
XLogP3.38
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 162747777) is 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol is Cc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1N1CCN(C2(C)COCC2O)CC1.
What is the InChIKey of 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is QPTCSDATEASTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c1-14-7-15-10-28-22(31-17-11-29-34(21(17)25)19-9-24(19,26)27)30-16(15)8-18(14)32-3-5-33(6-4-32)23(2)13-36-12-20(23)35/h7-8,10-11,19-20,35H,3-6,9,12-13H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 519.98 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 162747777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).