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

C26H32N8O2S — CID 134539418

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCNC(=O)Nc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C26H32N8O2S/c1-5-27-26(36)32-23-14-18(25(35)28-15-17(4)33(6-2)7-3)13-21(30-23)19-16-29-34-11-10-20(31-24(19)34)22-9-8-12-37-22/h8-14,16-17H,5-7,15H2,1-4H3,(H,28,35)(H2,27,30,32,36)/t17-/m0/s1
InChIKeyGLVFOYIBHYNBTG-KRWDZBQOSA-N
MW520.66 g/mol
LogP4.12
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539418) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539418
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCNC(=O)Nc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C26H32N8O2S/c1-5-27-26(36)32-23-14-18(25(35)28-15-17(4)33(6-2)7-3)13-21(30-23)19-16-29-34-11-10-20(31-24(19)34)22-9-8-12-37-22/h8-14,16-17H,5-7,15H2,1-4H3,(H,28,35)(H2,27,30,32,36)/t17-/m0/s1
InChIKeyGLVFOYIBHYNBTG-KRWDZBQOSA-N
XLogP4.12
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Indiplon
CID 6450813
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
1-(2-{(2s)-2-[(6-Bromopyridin-2-Yl)carbamoyl]-1,3-Thiazolidin-3-Yl}-2-Oxoethyl)-1h-Pyrazolo[3,4-B]pyridine-3-Carboxamide
CID 122177127
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-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539418) is N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCNC(=O)Nc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is GLVFOYIBHYNBTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-5-27-26(36)32-23-14-18(25(35)28-15-17(4)33(6-2)7-3)13-21(30-23)19-16-29-34-11-10-20(31-24(19)34)22-9-8-12-37-22/h8-14,16-17H,5-7,15H2,1-4H3,(H,28,35)(H2,27,30,32,36)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(ethylcarbamoylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).