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

C31H38N8O4S2 — CID 134539621

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(S(C)(=O)=O)C2)c1
InChIInChI=1S/C31H38N8O4S2/c1-5-36(6-2)20(3)16-32-30(40)21-14-25(23-17-33-39-12-9-24(35-29(23)39)27-8-7-13-44-27)34-28(15-21)38-11-10-26(38)31(41)37-18-22(19-37)45(4,42)43/h7-9,12-15,17,20,22,26H,5-6,10-11,16,18-19H2,1-4H3,(H,32,40)/t20-,26-/m0/s1
InChIKeyFQXIFBNZYXRHQL-FNZWTVRRSA-N
MW650.83 g/mol
LogP2.81
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539621) has the molecular formula C31H38N8O4S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539621
Molecular FormulaC31H38N8O4S2
Molecular Weight650.83 g/mol
Exact Mass650.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(S(C)(=O)=O)C2)c1
InChIInChI=1S/C31H38N8O4S2/c1-5-36(6-2)20(3)16-32-30(40)21-14-25(23-17-33-39-12-9-24(35-29(23)39)27-8-7-13-44-27)34-28(15-21)38-11-10-26(38)31(41)37-18-22(19-37)45(4,42)43/h7-9,12-15,17,20,22,26H,5-6,10-11,16,18-19H2,1-4H3,(H,32,40)/t20-,26-/m0/s1
InChIKeyFQXIFBNZYXRHQL-FNZWTVRRSA-N
XLogP2.81
TPSA133.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539621) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(S(C)(=O)=O)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is FQXIFBNZYXRHQL-FNZWTVRRSA-N. The full InChI is InChI=1S/C31H38N8O4S2/c1-5-36(6-2)20(3)16-32-30(40)21-14-25(23-17-33-39-12-9-24(35-29(23)39)27-8-7-13-44-27)34-28(15-21)38-11-10-26(38)31(41)37-18-22(19-37)45(4,42)43/h7-9,12-15,17,20,22,26H,5-6,10-11,16,18-19H2,1-4H3,(H,32,40)/t20-,26-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 650.83 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).