1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C22H22Cl2N10O3 — CID 129117086

About 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 129117086) has the molecular formula C22H22Cl2N10O3 and a molecular weight of 545.39 g/mol. Its IUPAC name is 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 129117086
• Molecular Formula: C22H22Cl2N10O3
• Molecular Weight: 545.39 g/mol
• Exact Mass: 544.13
• IUPAC Name: 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: CC(=O)N1CCC(O[C@@H](C)c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)C1
• InChI: InChI=1S/C22H22Cl2N10O3/c1-12(37-15-3-6-32(11-15)13(2)35)20-17(10-25-19-8-18(24)31-33(19)20)30-22(36)29-14-7-16(23)21(26-9-14)34-27-4-5-28-34/h4-5,7-10,12,15H,3,6,11H2,1-2H3,(H2,29,30,36)/t12-,15?/m0/s1
• InChIKey: RXOWMFIEDXSOAF-SFVWDYPZSA-N
• XLogP: 3.35
• TPSA: 144.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 129117086) is 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CC(=O)N1CCC(O[C@@H](C)c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)C1.

What is the InChIKey of 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The InChIKey is RXOWMFIEDXSOAF-SFVWDYPZSA-N. The full InChI is InChI=1S/C22H22Cl2N10O3/c1-12(37-15-3-6-32(11-15)13(2)35)20-17(10-25-19-8-18(24)31-33(19)20)30-22(36)29-14-7-16(23)21(26-9-14)34-27-4-5-28-34/h4-5,7-10,12,15H,3,6,11H2,1-2H3,(H2,29,30,36)/t12-,15?/m0/s1.

What are the key properties of 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 545.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 129117086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).