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

C25H29N7OS — CID 46231855

IUPAC1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1nn(C)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C25H29N7OS/c1-17-7-4-5-8-19(17)22-20-15-21(34-24(20)30(3)29-22)23(33)28-18(2)16-31-11-13-32(14-12-31)25-26-9-6-10-27-25/h4-10,15,18H,11-14,16H2,1-3H3,(H,28,33)
InChIKeyQLDDMPATPDYNRE-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.34
Rot. Bonds6

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

1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46231855) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46231855
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1nn(C)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C25H29N7OS/c1-17-7-4-5-8-19(17)22-20-15-21(34-24(20)30(3)29-22)23(33)28-18(2)16-31-11-13-32(14-12-31)25-26-9-6-10-27-25/h4-10,15,18H,11-14,16H2,1-3H3,(H,28,33)
InChIKeyQLDDMPATPDYNRE-UHFFFAOYSA-N
XLogP3.34
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 46231855) is 1-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1ccccc1-c1nn(C)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of 1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QLDDMPATPDYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-17-7-4-5-8-19(17)22-20-15-21(34-24(20)30(3)29-22)23(33)28-18(2)16-31-11-13-32(14-12-31)25-26-9-6-10-27-25/h4-10,15,18H,11-14,16H2,1-3H3,(H,28,33).
What are the key properties of 1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46231855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).