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

C23H23Cl2F3N6O2 — CID 167326763

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

4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol (PubChem CID 167326763) has the molecular formula C23H23Cl2F3N6O2 and a molecular weight of 543.38 g/mol. Its IUPAC name is 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
• PubChem CID: 167326763
• Molecular Formula: C23H23Cl2F3N6O2
• Molecular Weight: 543.38 g/mol
• Exact Mass: 542.12
• IUPAC Name: 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
• SMILES: OC1COCC1N1CC[C@@H](c2cc3nc(Nc4cnn(C5CC5(F)F)c4Cl)ncc3cc2Cl)C(F)C1
• InChI: InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15?,18?,19?,20?/m0/s1
• InChIKey: JCYBYWFFRFKLHB-PQJGVALNSA-N
• XLogP: 4.34
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.38
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol?

The IUPAC name of 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol (CID 167326763) is 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol.

What is the SMILES notation for 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol?

The canonical SMILES for 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol is OC1COCC1N1CC[C@@H](c2cc3nc(Nc4cnn(C5CC5(F)F)c4Cl)ncc3cc2Cl)C(F)C1.

What is the InChIKey of 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol?

The InChIKey is JCYBYWFFRFKLHB-PQJGVALNSA-N. The full InChI is InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15?,18?,19?,20?/m0/s1.

What are the key properties of 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol?

4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol has a molecular weight of 543.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol is sourced from PubChem (CID 167326763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).