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

C27H35N7O2S — CID 134539565

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H35N7O2S/c1-5-33(6-2)19(3)17-29-27(35)20-15-23(31-25(16-20)28-11-8-13-36-4)21-18-30-34-12-10-22(32-26(21)34)24-9-7-14-37-24/h7,9-10,12,14-16,18-19H,5-6,8,11,13,17H2,1-4H3,(H,28,31)(H,29,35)/t19-/m0/s1
InChIKeyLJKOQBJTAVWULG-IBGZPJMESA-N
MW521.69 g/mol
LogP4.43
Rot. Bonds13

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

N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539565) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539565
Molecular FormulaC27H35N7O2S
Molecular Weight521.69 g/mol
Exact Mass521.26
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H35N7O2S/c1-5-33(6-2)19(3)17-29-27(35)20-15-23(31-25(16-20)28-11-8-13-36-4)21-18-30-34-12-10-22(32-26(21)34)24-9-7-14-37-24/h7,9-10,12,14-16,18-19H,5-6,8,11,13,17H2,1-4H3,(H,28,31)(H,29,35)/t19-/m0/s1
InChIKeyLJKOQBJTAVWULG-IBGZPJMESA-N
XLogP4.43
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-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
Temuterkib
CID 121408882
US10100058, Example 145
CID 134540190
Lorediplon
CID 12004146
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
Jqez5
CID 121322599
N-((1R,6R)-6-Amino-2,2-difluorocyclohexyl)-5-methyl-4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 25141108
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539565) is N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-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-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LJKOQBJTAVWULG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-5-33(6-2)19(3)17-29-27(35)20-15-23(31-25(16-20)28-11-8-13-36-4)21-18-30-34-12-10-22(32-26(21)34)24-9-7-14-37-24/h7,9-10,12,14-16,18-19H,5-6,8,11,13,17H2,1-4H3,(H,28,31)(H,29,35)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 4.43, 13 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-(3-methoxypropylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).