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

C30H36BrN7O2S — CID 121305843

IUPAC1-(4-methylpiperazin-1-yl)propan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C30H36BrN7O2S/c1-21(23-9-6-5-7-10-23)19-37-27-26(18-32-37)28(34-29(33-27)41-4)38(25-12-8-11-24(31)17-25)30(39)40-22(2)20-36-15-13-35(3)14-16-36/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3
InChIKeyDAIZESMIDQCQRX-UHFFFAOYSA-N
MW638.64 g/mol
LogP6.03
Rot. Bonds9

About 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

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 (PubChem CID 121305843) has the molecular formula C30H36BrN7O2S and a molecular weight of 638.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)propan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
PubChem CID121305843
Molecular FormulaC30H36BrN7O2S
Molecular Weight638.64 g/mol
Exact Mass637.18
IUPAC Name1-(4-methylpiperazin-1-yl)propan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C30H36BrN7O2S/c1-21(23-9-6-5-7-10-23)19-37-27-26(18-32-37)28(34-29(33-27)41-4)38(25-12-8-11-24(31)17-25)30(39)40-22(2)20-36-15-13-35(3)14-16-36/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3
InChIKeyDAIZESMIDQCQRX-UHFFFAOYSA-N
XLogP6.03
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of 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?
The InChIKey is DAIZESMIDQCQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN7O2S/c1-21(23-9-6-5-7-10-23)19-37-27-26(18-32-37)28(34-29(33-27)41-4)38(25-12-8-11-24(31)17-25)30(39)40-22(2)20-36-15-13-35(3)14-16-36/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 638.64 g/mol, XLogP of 6.03, 9 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)propan-2-yl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 121305843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).