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

C24H27N7OS — CID 46231858

IUPAC3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C24H27N7OS/c1-17(16-29-11-13-30(14-12-29)24-25-9-6-10-26-24)27-22(32)21-15-20-18(2)28-31(23(20)33-21)19-7-4-3-5-8-19/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
InChIKeyXXVLAXRNSXALSX-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.13
Rot. Bonds6

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

3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46231858) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46231858
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C24H27N7OS/c1-17(16-29-11-13-30(14-12-29)24-25-9-6-10-26-24)27-22(32)21-15-20-18(2)28-31(23(20)33-21)19-7-4-3-5-8-19/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
InChIKeyXXVLAXRNSXALSX-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 46231858) is 3-methyl-1-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 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is XXVLAXRNSXALSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-17(16-29-11-13-30(14-12-29)24-25-9-6-10-26-24)27-22(32)21-15-20-18(2)28-31(23(20)33-21)19-7-4-3-5-8-19/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32).
What are the key properties of 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-1-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 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46231858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).