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

C25H31N7O2S — CID 134539886

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCO)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C25H31N7O2S/c1-4-31(5-2)17(3)15-27-25(34)18-13-21(29-23(14-18)26-9-11-33)19-16-28-32-10-8-20(30-24(19)32)22-7-6-12-35-22/h6-8,10,12-14,16-17,33H,4-5,9,11,15H2,1-3H3,(H,26,29)(H,27,34)/t17-/m0/s1
InChIKeyGDPJYKAZPVTGDH-KRWDZBQOSA-N
MW493.64 g/mol
LogP3.38
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539886) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539886
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCO)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C25H31N7O2S/c1-4-31(5-2)17(3)15-27-25(34)18-13-21(29-23(14-18)26-9-11-33)19-16-28-32-10-8-20(30-24(19)32)22-7-6-12-35-22/h6-8,10,12-14,16-17,33H,4-5,9,11,15H2,1-3H3,(H,26,29)(H,27,34)/t17-/m0/s1
InChIKeyGDPJYKAZPVTGDH-KRWDZBQOSA-N
XLogP3.38
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Indiplon
CID 6450813
Temuterkib
CID 121408882
US10100058, Example 145
CID 134540190
Lorediplon
CID 12004146
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
US10100058, Example 162
CID 134539487
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 211
CID 134539877
US10100058, Example 141
CID 134539903

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-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-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539886) is N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-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-hydroxyethylamino)-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-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCO)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is GDPJYKAZPVTGDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-4-31(5-2)17(3)15-27-25(34)18-13-21(29-23(14-18)26-9-11-33)19-16-28-32-10-8-20(30-24(19)32)22-7-6-12-35-22/h6-8,10,12-14,16-17,33H,4-5,9,11,15H2,1-3H3,(H,26,29)(H,27,34)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 493.64 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(2-hydroxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).