tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate

C22H24Cl2N10O3 — CID 166112667

About tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate

tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate (PubChem CID 166112667) has the molecular formula C22H24Cl2N10O3 and a molecular weight of 547.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate
• PubChem CID: 166112667
• Molecular Formula: C22H24Cl2N10O3
• Molecular Weight: 547.41 g/mol
• Exact Mass: 546.14
• IUPAC Name: tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate
• SMILES: CC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H24Cl2N10O3/c1-12(32(5)21(36)37-22(2,3)4)18-15(11-25-17-9-16(24)31-33(17)18)30-20(35)29-13-8-14(23)19(26-10-13)34-27-6-7-28-34/h6-12H,1-5H3,(H2,29,30,35)
• InChIKey: ZBWIGJWDQKZXHG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 144.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.41
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate (CID 166112667) is tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate is CC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate?

The InChIKey is ZBWIGJWDQKZXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N10O3/c1-12(32(5)21(36)37-22(2,3)4)18-15(11-25-17-9-16(24)31-33(17)18)30-20(35)29-13-8-14(23)19(26-10-13)34-27-6-7-28-34/h6-12H,1-5H3,(H2,29,30,35).

What are the key properties of tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate?

tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate has a molecular weight of 547.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 166112667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).