tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate

C34H41N9O3 — CID 140927969

About tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate

tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate (PubChem CID 140927969) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
• PubChem CID: 140927969
• Molecular Formula: C34H41N9O3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.33
• IUPAC Name: tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
• SMILES: CC(=O)N1CCN(c2cc(N(Cc3ccnc(C)c3)C(=O)OC(C)(C)C)n3nc(C)c(-c4ccc5c(c4)c(C)nn5C)c3n2)CC1
• InChI: InChI=1S/C34H41N9O3/c1-21-17-25(11-12-35-21)20-42(33(45)46-34(5,6)7)30-19-29(41-15-13-40(14-16-41)24(4)44)36-32-31(23(3)38-43(30)32)26-9-10-28-27(18-26)22(2)37-39(28)8/h9-12,17-19H,13-16,20H2,1-8H3
• InChIKey: XKIFKSPUQLRDHR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 113.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate (CID 140927969) is tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate is CC(=O)N1CCN(c2cc(N(Cc3ccnc(C)c3)C(=O)OC(C)(C)C)n3nc(C)c(-c4ccc5c(c4)c(C)nn5C)c3n2)CC1.

What is the InChIKey of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate?

The InChIKey is XKIFKSPUQLRDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-21-17-25(11-12-35-21)20-42(33(45)46-34(5,6)7)30-19-29(41-15-13-40(14-16-41)24(4)44)36-32-31(23(3)38-43(30)32)26-9-10-28-27(18-26)22(2)37-39(28)8/h9-12,17-19H,13-16,20H2,1-8H3.

What are the key properties of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate?

tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate has a molecular weight of 623.76 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate is sourced from PubChem (CID 140927969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).