US10100058, Example 204

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)C1=CC(=NC(=C1)N2CCN(CC2)C(=O)C)C3=C4N=C(C=CN4N=C3)C5=CC=CS5
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
MW560.70 g/mol
LogP2.50
Rot. Bonds9

About US10100058, Example 204

US10100058, Example 204 (PubChem CID 134539586) has the molecular formula C29H36N8O2S and a molecular weight of 560.70 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 NameUS10100058, Example 204
PubChem CID134539586
Molecular FormulaC29H36N8O2S
Molecular Weight560.70 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)C1=CC(=NC(=C1)N2CCN(CC2)C(=O)C)C3=C4N=C(C=CN4N=C3)C5=CC=CS5
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
XLogP2.50
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity854

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of US10100058, Example 204?
The IUPAC name of US10100058, Example 204 (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 US10100058, Example 204?
The canonical SMILES for US10100058, Example 204 is CCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CCN(CC2)C(=O)C)C3=C4N=C(C=CN4N=C3)C5=CC=CS5.
What is the InChIKey of US10100058, Example 204?
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 US10100058, Example 204?
US10100058, Example 204 has a molecular weight of 560.70 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US10100058, Example 204 is sourced from PubChem (CID 134539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).