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

C23H27BrClN7O3 — CID 67539464

IUPACtert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C23H27BrClN7O3/c1-23(2,3)35-22(34)28-16(12-14-4-6-15(25)7-5-14)21(33)32-10-8-31(9-11-32)20-17-18(24)29-30-19(17)26-13-27-20/h4-7,13,16H,8-12H2,1-3H3,(H,28,34)(H,26,27,29,30)
InChIKeyDQOSUUFGQSIANW-UHFFFAOYSA-N
MW564.87 g/mol
LogP3.55
Rot. Bonds5

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

tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 67539464) has the molecular formula C23H27BrClN7O3 and a molecular weight of 564.87 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID67539464
Molecular FormulaC23H27BrClN7O3
Molecular Weight564.87 g/mol
Exact Mass563.10
IUPAC Nametert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C23H27BrClN7O3/c1-23(2,3)35-22(34)28-16(12-14-4-6-15(25)7-5-14)21(33)32-10-8-31(9-11-32)20-17-18(24)29-30-19(17)26-13-27-20/h4-7,13,16H,8-12H2,1-3H3,(H,28,34)(H,26,27,29,30)
InChIKeyDQOSUUFGQSIANW-UHFFFAOYSA-N
XLogP3.55
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
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
tert-butyl N-[3-(4-chlorophenyl)-1-[4-(6-cyanothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 67539318
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone
CID 155666613
tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate
CID 67540637
methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 68765218
tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 86675335
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 67539464) is tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-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(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DQOSUUFGQSIANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN7O3/c1-23(2,3)35-22(34)28-16(12-14-4-6-15(25)7-5-14)21(33)32-10-8-31(9-11-32)20-17-18(24)29-30-19(17)26-13-27-20/h4-7,13,16H,8-12H2,1-3H3,(H,28,34)(H,26,27,29,30).
What are the key properties of tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 564.87 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67539464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).