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

C34H36Cl2N12O3 — CID 166112568

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

1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 166112568) has the molecular formula C34H36Cl2N12O3 and a molecular weight of 731.65 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]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-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 166112568
• Molecular Formula: C34H36Cl2N12O3
• Molecular Weight: 731.65 g/mol
• Exact Mass: 730.24
• IUPAC Name: 1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: C[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)CC1CCN(c2cccc(C3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C34H36Cl2N12O3/c1-20(45(2)19-21-8-12-46(13-9-21)24-5-3-4-22(14-24)25-6-7-30(49)43-33(25)50)31-27(18-37-29-16-28(36)44-47(29)31)42-34(51)41-23-15-26(35)32(38-17-23)48-39-10-11-40-48/h3-5,10-11,14-18,20-21,25H,6-9,12-13,19H2,1-2H3,(H2,41,42,51)(H,43,49,50)/t20-,25?/m1/s1
• InChIKey: BIEJTYDYUCGJHD-VGOKPJQXSA-N
• XLogP: 5.09
• TPSA: 167.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]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-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 166112568) is 1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]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-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]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-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is C[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)CC1CCN(c2cccc(C3CCC(=O)NC3=O)c2)CC1.

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

The InChIKey is BIEJTYDYUCGJHD-VGOKPJQXSA-N. The full InChI is InChI=1S/C34H36Cl2N12O3/c1-20(45(2)19-21-8-12-46(13-9-21)24-5-3-4-22(14-24)25-6-7-30(49)43-33(25)50)31-27(18-37-29-16-28(36)44-47(29)31)42-34(51)41-23-15-26(35)32(38-17-23)48-39-10-11-40-48/h3-5,10-11,14-18,20-21,25H,6-9,12-13,19H2,1-2H3,(H2,41,42,51)(H,43,49,50)/t20-,25?/m1/s1.

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

1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 731.65 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[(1R)-1-[[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl-methylamino]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 166112568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).