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

C29H32N8O2S — CID 134540107

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(OCCc2cnccn2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H32N8O2S/c1-4-36(5-2)20(3)17-32-29(38)21-15-25(34-27(16-21)39-13-9-22-18-30-10-11-31-22)23-19-33-37-12-8-24(35-28(23)37)26-7-6-14-40-26/h6-8,10-12,14-16,18-20H,4-5,9,13,17H2,1-3H3,(H,32,38)/t20-/m0/s1
InChIKeyWGFXFGUIOKSNBS-FQEVSTJZSA-N
MW556.70 g/mol
LogP4.39
Rot. Bonds12

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

N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540107) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540107
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(OCCc2cnccn2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H32N8O2S/c1-4-36(5-2)20(3)17-32-29(38)21-15-25(34-27(16-21)39-13-9-22-18-30-10-11-31-22)23-19-33-37-12-8-24(35-28(23)37)26-7-6-14-40-26/h6-8,10-12,14-16,18-20H,4-5,9,13,17H2,1-3H3,(H,32,38)/t20-/m0/s1
InChIKeyWGFXFGUIOKSNBS-FQEVSTJZSA-N
XLogP4.39
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540107) is N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(OCCc2cnccn2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is WGFXFGUIOKSNBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-4-36(5-2)20(3)17-32-29(38)21-15-25(34-27(16-21)39-13-9-22-18-30-10-11-31-22)23-19-33-37-12-8-24(35-28(23)37)26-7-6-14-40-26/h6-8,10-12,14-16,18-20H,4-5,9,13,17H2,1-3H3,(H,32,38)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 556.70 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).