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

C25H31N7O3S2 — CID 134539926

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NS(=O)(=O)CC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C25H31N7O3S2/c1-5-31(6-2)17(4)15-26-25(33)18-13-21(28-23(14-18)30-37(34,35)7-3)19-16-27-32-11-10-20(29-24(19)32)22-9-8-12-36-22/h8-14,16-17H,5-7,15H2,1-4H3,(H,26,33)(H,28,30)/t17-/m0/s1
InChIKeyRZRPVOABHOMGFA-KRWDZBQOSA-N
MW541.70 g/mol
LogP3.74
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539926) has the molecular formula C25H31N7O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539926
Molecular FormulaC25H31N7O3S2
Molecular Weight541.70 g/mol
Exact Mass541.19
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NS(=O)(=O)CC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C25H31N7O3S2/c1-5-31(6-2)17(4)15-26-25(33)18-13-21(28-23(14-18)30-37(34,35)7-3)19-16-27-32-11-10-20(29-24(19)32)22-9-8-12-36-22/h8-14,16-17H,5-7,15H2,1-4H3,(H,26,33)(H,28,30)/t17-/m0/s1
InChIKeyRZRPVOABHOMGFA-KRWDZBQOSA-N
XLogP3.74
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539926) is N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-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-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NS(=O)(=O)CC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RZRPVOABHOMGFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N7O3S2/c1-5-31(6-2)17(4)15-26-25(33)18-13-21(28-23(14-18)30-37(34,35)7-3)19-16-27-32-11-10-20(29-24(19)32)22-9-8-12-36-22/h8-14,16-17H,5-7,15H2,1-4H3,(H,26,33)(H,28,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 3.74, 11 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-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).