(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol

C21H21ClF2N8O2 — CID 126724875

About (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol

(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol (PubChem CID 126724875) has the molecular formula C21H21ClF2N8O2 and a molecular weight of 490.90 g/mol. Its IUPAC name is (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol.

Molecular Properties

• Compound Name: (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol
• PubChem CID: 126724875
• Molecular Formula: C21H21ClF2N8O2
• Molecular Weight: 490.90 g/mol
• Exact Mass: 490.14
• IUPAC Name: (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol
• SMILES: Nc1nn2cccnc2c1C(O)Nc1cn([C@H]2CCNC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C21H21ClF2N8O2/c22-11-2-3-15(34-21(23)24)13(8-11)17-14(10-32(29-17)12-4-6-26-9-12)28-20(33)16-18(25)30-31-7-1-5-27-19(16)31/h1-3,5,7-8,10,12,20-21,26,28,33H,4,6,9H2,(H2,25,30)/t12-,20?/m0/s1
• InChIKey: XNGVTKVFQUQQHJ-SVZXGPMESA-N
• XLogP: 3.07
• TPSA: 127.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.90
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol?

The IUPAC name of (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol (CID 126724875) is (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol.

What is the SMILES notation for (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol?

The canonical SMILES for (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol is Nc1nn2cccnc2c1C(O)Nc1cn([C@H]2CCNC2)nc1-c1cc(Cl)ccc1OC(F)F.

What is the InChIKey of (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol?

The InChIKey is XNGVTKVFQUQQHJ-SVZXGPMESA-N. The full InChI is InChI=1S/C21H21ClF2N8O2/c22-11-2-3-15(34-21(23)24)13(8-11)17-14(10-32(29-17)12-4-6-26-9-12)28-20(33)16-18(25)30-31-7-1-5-27-19(16)31/h1-3,5,7-8,10,12,20-21,26,28,33H,4,6,9H2,(H2,25,30)/t12-,20?/m0/s1.

What are the key properties of (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol?

(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol has a molecular weight of 490.90 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol is sourced from PubChem (CID 126724875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).