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

C29H31N7O3S — CID 134539545

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(OCc2ccc[n+]([O-])c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N7O3S/c1-4-34(5-2)20(3)16-30-29(37)22-14-25(32-27(15-22)39-19-21-8-6-11-35(38)18-21)23-17-31-36-12-10-24(33-28(23)36)26-9-7-13-40-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,30,37)/t20-/m0/s1
InChIKeyRNJRFCUIFOOTSH-FQEVSTJZSA-N
MW557.68 g/mol
LogP4.19
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539545) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539545
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(OCc2ccc[n+]([O-])c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N7O3S/c1-4-34(5-2)20(3)16-30-29(37)22-14-25(32-27(15-22)39-19-21-8-6-11-35(38)18-21)23-17-31-36-12-10-24(33-28(23)36)26-9-7-13-40-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,30,37)/t20-/m0/s1
InChIKeyRNJRFCUIFOOTSH-FQEVSTJZSA-N
XLogP4.19
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539545) is N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-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-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(OCc2ccc[n+]([O-])c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RNJRFCUIFOOTSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-4-34(5-2)20(3)16-30-29(37)22-14-25(32-27(15-22)39-19-21-8-6-11-35(38)18-21)23-17-31-36-12-10-24(33-28(23)36)26-9-7-13-40-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,30,37)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(1-oxidopyridin-1-ium-3-yl)methoxy]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).