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

C24H27ClF2N6O2 — CID 167326595

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

(3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (PubChem CID 167326595) has the molecular formula C24H27ClF2N6O2 and a molecular weight of 504.97 g/mol. Its IUPAC name is (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
• PubChem CID: 167326595
• Molecular Formula: C24H27ClF2N6O2
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.19
• IUPAC Name: (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
• SMILES: C[C@@]1(N2CCC(c3cc4nc(Nc5ccnn5C5CC5(F)F)ncc4cc3Cl)CC2)COC[C@@H]1O
• InChI: InChI=1S/C24H27ClF2N6O2/c1-23(13-35-12-20(23)34)32-6-3-14(4-7-32)16-9-18-15(8-17(16)25)11-28-22(30-18)31-21-2-5-29-33(21)19-10-24(19,26)27/h2,5,8-9,11,14,19-20,34H,3-4,6-7,10,12-13H2,1H3,(H,28,30,31)/t19?,20-,23+/m0/s1
• InChIKey: ZZNLINPPRHKNME-AVVPKOCDSA-N
• XLogP: 4.13
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

The IUPAC name of (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (CID 167326595) is (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.

What is the SMILES notation for (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

The canonical SMILES for (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is C[C@@]1(N2CCC(c3cc4nc(Nc5ccnn5C5CC5(F)F)ncc4cc3Cl)CC2)COC[C@@H]1O.

What is the InChIKey of (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

The InChIKey is ZZNLINPPRHKNME-AVVPKOCDSA-N. The full InChI is InChI=1S/C24H27ClF2N6O2/c1-23(13-35-12-20(23)34)32-6-3-14(4-7-32)16-9-18-15(8-17(16)25)11-28-22(30-18)31-21-2-5-29-33(21)19-10-24(19,26)27/h2,5,8-9,11,14,19-20,34H,3-4,6-7,10,12-13H2,1H3,(H,28,30,31)/t19?,20-,23+/m0/s1.

What are the key properties of (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

(3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 504.97 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[4-[6-chloro-2-[[2-(2,2-difluorocyclopropyl)pyrazol-3-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 167326595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).