1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

C31H38BrN7O2S — CID 135202931

IUPAC1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCCC(CN1CCN(C)CC1)OC(=O)N(c1cccc(Br)c1)c1nc(SC)nc2c1cnn2CC(C)c1ccccc1
InChIInChI=1S/C31H38BrN7O2S/c1-5-26(21-37-16-14-36(3)15-17-37)41-31(40)39(25-13-9-12-24(32)18-25)29-27-19-33-38(28(27)34-30(35-29)42-4)20-22(2)23-10-7-6-8-11-23/h6-13,18-19,22,26H,5,14-17,20-21H2,1-4H3
InChIKeyVIWJZMBDSOVKQF-UHFFFAOYSA-N
MW652.66 g/mol
LogP6.42
Rot. Bonds10

About 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 135202931) has the molecular formula C31H38BrN7O2S and a molecular weight of 652.66 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
PubChem CID135202931
Molecular FormulaC31H38BrN7O2S
Molecular Weight652.66 g/mol
Exact Mass651.20
IUPAC Name1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCCC(CN1CCN(C)CC1)OC(=O)N(c1cccc(Br)c1)c1nc(SC)nc2c1cnn2CC(C)c1ccccc1
InChIInChI=1S/C31H38BrN7O2S/c1-5-26(21-37-16-14-36(3)15-17-37)41-31(40)39(25-13-9-12-24(32)18-25)29-27-19-33-38(28(27)34-30(35-29)42-4)20-22(2)23-10-7-6-8-11-23/h6-13,18-19,22,26H,5,14-17,20-21H2,1-4H3
InChIKeyVIWJZMBDSOVKQF-UHFFFAOYSA-N
XLogP6.42
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 101913643
CID 101913643
Isobutyl4-(7-amino-3-(4-(4-(2-methoxyethyl)piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 24856408
N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56682663
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 71762922
1-(4-methylpiperazin-1-yl)propan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 121305843
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 121316022
2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 121316023
2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate
CID 121316139
[1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-yl] N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 137636138
2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 135202861
[2-(4-methylpiperazin-1-yl)-1-phenylethyl] N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 137642836
2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 172640978

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 135202931) is 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CCC(CN1CCN(C)CC1)OC(=O)N(c1cccc(Br)c1)c1nc(SC)nc2c1cnn2CC(C)c1ccccc1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is VIWJZMBDSOVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN7O2S/c1-5-26(21-37-16-14-36(3)15-17-37)41-31(40)39(25-13-9-12-24(32)18-25)29-27-19-33-38(28(27)34-30(35-29)42-4)20-22(2)23-10-7-6-8-11-23/h6-13,18-19,22,26H,5,14-17,20-21H2,1-4H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 652.66 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)butan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 135202931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).