2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C29H36N8O2S — CID 134539586

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C29H36N8O2S/c1-5-34(6-2)20(3)18-30-29(39)22-16-25(32-27(17-22)36-13-11-35(12-14-36)21(4)38)23-19-31-37-10-9-24(33-28(23)37)26-8-7-15-40-26/h7-10,15-17,19-20H,5-6,11-14,18H2,1-4H3,(H,30,39)/t20-/m0/s1
InChIKeyIIAWAQYTUODMAD-FQEVSTJZSA-N
MW560.73 g/mol
LogP3.65
Rot. Bonds9

About 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539586) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539586
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C29H36N8O2S/c1-5-34(6-2)20(3)18-30-29(39)22-16-25(32-27(17-22)36-13-11-35(12-14-36)21(4)38)23-19-31-37-10-9-24(33-28(23)37)26-8-7-15-40-26/h7-10,15-17,19-20H,5-6,11-14,18H2,1-4H3,(H,30,39)/t20-/m0/s1
InChIKeyIIAWAQYTUODMAD-FQEVSTJZSA-N
XLogP3.65
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539586) is 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is IIAWAQYTUODMAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-5-34(6-2)20(3)18-30-29(39)22-16-25(32-27(17-22)36-13-11-35(12-14-36)21(4)38)23-19-31-37-10-9-24(33-28(23)37)26-8-7-15-40-26/h7-10,15-17,19-20H,5-6,11-14,18H2,1-4H3,(H,30,39)/t20-/m0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 560.73 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).