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

C26H33N7O2S — CID 134540086

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C26H33N7O2S/c1-5-32(6-2)18(3)16-28-26(34)19-14-22(30-24(15-19)27-10-12-35-4)20-17-29-33-11-9-21(31-25(20)33)23-8-7-13-36-23/h7-9,11,13-15,17-18H,5-6,10,12,16H2,1-4H3,(H,27,30)(H,28,34)/t18-/m0/s1
InChIKeyINEJCFWLGXNWSN-SFHVURJKSA-N
MW507.66 g/mol
LogP4.04
Rot. Bonds12

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

N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540086) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540086
Molecular FormulaC26H33N7O2S
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C26H33N7O2S/c1-5-32(6-2)18(3)16-28-26(34)19-14-22(30-24(15-19)27-10-12-35-4)20-17-29-33-11-9-21(31-25(20)33)23-8-7-13-36-23/h7-9,11,13-15,17-18H,5-6,10,12,16H2,1-4H3,(H,27,30)(H,28,34)/t18-/m0/s1
InChIKeyINEJCFWLGXNWSN-SFHVURJKSA-N
XLogP4.04
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540086) is N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-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-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is INEJCFWLGXNWSN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-5-32(6-2)18(3)16-28-26(34)19-14-22(30-24(15-19)27-10-12-35-4)20-17-29-33-11-9-21(31-25(20)33)23-8-7-13-36-23/h7-9,11,13-15,17-18H,5-6,10,12,16H2,1-4H3,(H,27,30)(H,28,34)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.04, 12 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-(2-methoxyethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).