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

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 Name: 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
• Molecular Formula: C₂₄H₂₈ClF₂N₇O₂
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
• SMILES: Cc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1N1CCN(C2(C)COCC2O)CC1
• InChI: 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)
• InChIKey: QPTCSDATEASTCL-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 162747777 — identifiers, structure, computed properties (public domain)

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