tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

C24H28BrClN6O3 — CID 68758741

About tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 68758741) has the molecular formula C24H28BrClN6O3 and a molecular weight of 563.88 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 68758741
• Molecular Formula: C24H28BrClN6O3
• Molecular Weight: 563.88 g/mol
• Exact Mass: 562.11
• IUPAC Name: tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ncc23)CC1
• InChI: InChI=1S/C24H28BrClN6O3/c1-24(2,3)35-23(34)29-19(12-15-4-6-16(26)7-5-15)22(33)32-10-8-31(9-11-32)20-17-13-28-30-21(17)27-14-18(20)25/h4-7,13-14,19H,8-12H2,1-3H3,(H,29,34)(H,27,28,30)
• InChIKey: VBDHHDJRCQWEPL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.88
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 68758741) is tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ncc23)CC1.

What is the InChIKey of tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is VBDHHDJRCQWEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN6O3/c1-24(2,3)35-23(34)29-19(12-15-4-6-16(26)7-5-15)22(33)32-10-8-31(9-11-32)20-17-13-28-30-21(17)27-14-18(20)25/h4-7,13-14,19H,8-12H2,1-3H3,(H,29,34)(H,27,28,30).

What are the key properties of tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 563.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68758741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).