1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C32H33Cl2N13O3 — CID 166113024

About 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 166113024) has the molecular formula C32H33Cl2N13O3 and a molecular weight of 718.61 g/mol. Its IUPAC name is 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 166113024
• Molecular Formula: C32H33Cl2N13O3
• Molecular Weight: 718.61 g/mol
• Exact Mass: 717.22
• IUPAC Name: 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: CN(Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)CC1CCN(c2cncc(C3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C32H33Cl2N13O3/c1-44(17-19-4-8-45(9-5-19)22-10-20(13-35-15-22)23-2-3-29(48)42-31(23)49)18-26-25(16-36-28-12-27(34)43-46(26)28)41-32(50)40-21-11-24(33)30(37-14-21)47-38-6-7-39-47/h6-7,10-16,19,23H,2-5,8-9,17-18H2,1H3,(H2,40,41,50)(H,42,48,49)
• InChIKey: QKOBGGVVYXTWFH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 180.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 166113024) is 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CN(Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)CC1CCN(c2cncc(C3CCC(=O)NC3=O)c2)CC1.

What is the InChIKey of 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The InChIKey is QKOBGGVVYXTWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N13O3/c1-44(17-19-4-8-45(9-5-19)22-10-20(13-35-15-22)23-2-3-29(48)42-31(23)49)18-26-25(16-36-28-12-27(34)43-46(26)28)41-32(50)40-21-11-24(33)30(37-14-21)47-38-6-7-39-47/h6-7,10-16,19,23H,2-5,8-9,17-18H2,1H3,(H2,40,41,50)(H,42,48,49).

What are the key properties of 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 718.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 166113024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).