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

C29H29N7OS — CID 46231857

IUPAC1,3-diphenyl-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(-c3ccccc3)c2s1
InChIInChI=1S/C29H29N7OS/c1-21(20-34-15-17-35(18-16-34)29-30-13-8-14-31-29)32-27(37)25-19-24-26(22-9-4-2-5-10-22)33-36(28(24)38-25)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,32,37)
InChIKeyBAMPXLDVUGWNLH-UHFFFAOYSA-N
MW523.67 g/mol
LogP4.48
Rot. Bonds7

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

1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46231857) has the molecular formula C29H29N7OS and a molecular weight of 523.67 g/mol. Its IUPAC name is 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46231857
Molecular FormulaC29H29N7OS
Molecular Weight523.67 g/mol
Exact Mass523.22
IUPAC Name1,3-diphenyl-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(-c3ccccc3)c2s1
InChIInChI=1S/C29H29N7OS/c1-21(20-34-15-17-35(18-16-34)29-30-13-8-14-31-29)32-27(37)25-19-24-26(22-9-4-2-5-10-22)33-36(28(24)38-25)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,32,37)
InChIKeyBAMPXLDVUGWNLH-UHFFFAOYSA-N
XLogP4.48
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 46231857) is 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-diphenyl-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(-c3ccccc3)c2s1.
What is the InChIKey of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is BAMPXLDVUGWNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7OS/c1-21(20-34-15-17-35(18-16-34)29-30-13-8-14-31-29)32-27(37)25-19-24-26(22-9-4-2-5-10-22)33-36(28(24)38-25)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,32,37).
What are the key properties of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46231857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).