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

C23H25Cl2F2N7O2 — CID 162747780

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

4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 162747780) has the molecular formula C23H25Cl2F2N7O2 and a molecular weight of 540.40 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]-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
• PubChem CID: 162747780
• Molecular Formula: C23H25Cl2F2N7O2
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.14
• IUPAC Name: 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
• SMILES: CC1(N2CCN(c3cc4nc(Nc5cnn(C6CC6(F)F)c5Cl)ncc4cc3Cl)CC2)COCC1O
• InChI: InChI=1S/C23H25Cl2F2N7O2/c1-22(12-36-11-19(22)35)33-4-2-32(3-5-33)17-7-15-13(6-14(17)24)9-28-21(30-15)31-16-10-29-34(20(16)25)18-8-23(18,26)27/h6-7,9-10,18-19,35H,2-5,8,11-12H2,1H3,(H,28,30,31)
• InChIKey: QGXXZPMVJOVKPN-UHFFFAOYSA-N
• XLogP: 3.73
• 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	540.40
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-methyloxolan-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]-4-methyloxolan-3-ol (CID 162747780) is 4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-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]-4-methyloxolan-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]-4-methyloxolan-3-ol is CC1(N2CCN(c3cc4nc(Nc5cnn(C6CC6(F)F)c5Cl)ncc4cc3Cl)CC2)COCC1O.

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]-4-methyloxolan-3-ol?

The InChIKey is QGXXZPMVJOVKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F2N7O2/c1-22(12-36-11-19(22)35)33-4-2-32(3-5-33)17-7-15-13(6-14(17)24)9-28-21(30-15)31-16-10-29-34(20(16)25)18-8-23(18,26)27/h6-7,9-10,18-19,35H,2-5,8,11-12H2,1H3,(H,28,30,31).

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]-4-methyloxolan-3-ol?

4-[4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 540.40 g/mol, XLogP of 3.73, 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]-4-methyloxolan-3-ol is sourced from PubChem (CID 162747780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).