(3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid

C30H36BrN7O2S — CID 121305844

IUPAC(3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid
SMILESCSc1nc(N(C(=O)O)c2cccc(Br)c2)c2c(C(C)CN3CCN(C)CC3)nn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C30H36BrN7O2S/c1-20(22-9-6-5-7-10-22)19-37-27-25(26(34-37)21(2)18-36-15-13-35(3)14-16-36)28(33-29(32-27)41-4)38(30(39)40)24-12-8-11-23(31)17-24/h5-12,17,20-21H,13-16,18-19H2,1-4H3,(H,39,40)
InChIKeyUVKYYXINWWPHQV-UHFFFAOYSA-N
MW638.64 g/mol
LogP6.28
Rot. Bonds9

About (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid

(3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid (PubChem CID 121305844) has the molecular formula C30H36BrN7O2S and a molecular weight of 638.64 g/mol. Its IUPAC name is (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid
PubChem CID121305844
Molecular FormulaC30H36BrN7O2S
Molecular Weight638.64 g/mol
Exact Mass637.18
IUPAC Name(3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid
SMILESCSc1nc(N(C(=O)O)c2cccc(Br)c2)c2c(C(C)CN3CCN(C)CC3)nn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C30H36BrN7O2S/c1-20(22-9-6-5-7-10-22)19-37-27-25(26(34-37)21(2)18-36-15-13-35(3)14-16-36)28(33-29(32-27)41-4)38(30(39)40)24-12-8-11-23(31)17-24/h5-12,17,20-21H,13-16,18-19H2,1-4H3,(H,39,40)
InChIKeyUVKYYXINWWPHQV-UHFFFAOYSA-N
XLogP6.28
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid with MolForge

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Related Compounds

2-(4-methylpiperazin-1-yl)ethyl N-(3-methylphenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
CID 121316046
4-[2-(3-bromophenyl)propyl]morpholine
CID 12805117
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
N,N-diethyl-4-(3-hydroxy-N-[1-(2-phenylpropyl)piperidin-4-yl]anilino)benzamide
CID 45486062
N-(3-bromophenyl)-2,2-dimethyl-N-phenylpropanamide
CID 172560756
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
(2R)-1-(4-methylpiperazin-1-yl)-3-[(2R)-2-phenylpropoxy]propan-2-ol
CID 7393596
1-phenyl-4-[(2R)-2-phenylpropyl]piperazine
CID 782660
2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]ethanone
CID 95353092
(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide
CID 135054503
2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
CID 67612586

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid (CID 121305844) is (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid is CSc1nc(N(C(=O)O)c2cccc(Br)c2)c2c(C(C)CN3CCN(C)CC3)nn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
The InChIKey is UVKYYXINWWPHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN7O2S/c1-20(22-9-6-5-7-10-22)19-37-27-25(26(34-37)21(2)18-36-15-13-35(3)14-16-36)28(33-29(32-27)41-4)38(30(39)40)24-12-8-11-23(31)17-24/h5-12,17,20-21H,13-16,18-19H2,1-4H3,(H,39,40).
What are the key properties of (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
(3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid has a molecular weight of 638.64 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 121305844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).