1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

C24H27N7OS — CID 46230614

IUPAC1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1
InChIInChI=1S/C24H27N7OS/c1-17(16-30-11-13-31(14-12-30)24-25-9-6-10-26-24)27-22(32)20-15-19-21(18-7-4-3-5-8-18)28-29(2)23(19)33-20/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
InChIKeyWMLCUAJFETWDAU-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.03
Rot. Bonds6

About 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46230614) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46230614
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1
InChIInChI=1S/C24H27N7OS/c1-17(16-30-11-13-31(14-12-30)24-25-9-6-10-26-24)27-22(32)20-15-19-21(18-7-4-3-5-8-18)28-29(2)23(19)33-20/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
InChIKeyWMLCUAJFETWDAU-UHFFFAOYSA-N
XLogP3.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 46230614) is 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1.
What is the InChIKey of 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is WMLCUAJFETWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-17(16-30-11-13-31(14-12-30)24-25-9-6-10-26-24)27-22(32)20-15-19-21(18-7-4-3-5-8-18)28-29(2)23(19)33-20/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32).
What are the key properties of 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 461.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46230614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).