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

C29H37N7O2S — CID 134539440

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-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(N2CCC(C)(O)CC2)c1
InChIInChI=1S/C29H37N7O2S/c1-5-34(6-2)20(3)18-30-28(37)21-16-24(32-26(17-21)35-13-10-29(4,38)11-14-35)22-19-31-36-12-9-23(33-27(22)36)25-8-7-15-39-25/h7-9,12,15-17,19-20,38H,5-6,10-11,13-14,18H2,1-4H3,(H,30,37)/t20-/m0/s1
InChIKeyMSGYYSZQNPVRQO-FQEVSTJZSA-N
MW547.73 g/mol
LogP4.33
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539440) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539440
Molecular FormulaC29H37N7O2S
Molecular Weight547.73 g/mol
Exact Mass547.27
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-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(N2CCC(C)(O)CC2)c1
InChIInChI=1S/C29H37N7O2S/c1-5-34(6-2)20(3)18-30-28(37)21-16-24(32-26(17-21)35-13-10-29(4,38)11-14-35)22-19-31-36-12-9-23(33-27(22)36)25-8-7-15-39-25/h7-9,12,15-17,19-20,38H,5-6,10-11,13-14,18H2,1-4H3,(H,30,37)/t20-/m0/s1
InChIKeyMSGYYSZQNPVRQO-FQEVSTJZSA-N
XLogP4.33
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

Indiplon
CID 6450813
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CID 134540190
Jqez5
CID 121322599
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 229
CID 134539886
US10100058, Example 141
CID 134539903

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539440) is N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-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-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-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(N2CCC(C)(O)CC2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is MSGYYSZQNPVRQO-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-5-34(6-2)20(3)18-30-28(37)21-16-24(32-26(17-21)35-13-10-29(4,38)11-14-35)22-19-31-36-12-9-23(33-27(22)36)25-8-7-15-39-25/h7-9,12,15-17,19-20,38H,5-6,10-11,13-14,18H2,1-4H3,(H,30,37)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 547.73 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).