N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C28H33N7O2S — CID 134540115

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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(N2C[C@@H]3C[C@H]2CO3)c1
InChIInChI=1S/C28H33N7O2S/c1-4-33(5-2)18(3)14-29-28(36)19-11-24(31-26(12-19)34-16-21-13-20(34)17-37-21)22-15-30-35-9-8-23(32-27(22)35)25-7-6-10-38-25/h6-12,15,18,20-21H,4-5,13-14,16-17H2,1-3H3,(H,29,36)/t18-,20-,21-/m0/s1
InChIKeyLXUJQAITRDIXBW-JBACZVJFSA-N
MW531.69 g/mol
LogP3.96
Rot. Bonds9

About N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540115) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540115
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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(N2C[C@@H]3C[C@H]2CO3)c1
InChIInChI=1S/C28H33N7O2S/c1-4-33(5-2)18(3)14-29-28(36)19-11-24(31-26(12-19)34-16-21-13-20(34)17-37-21)22-15-30-35-9-8-23(32-27(22)35)25-7-6-10-38-25/h6-12,15,18,20-21H,4-5,13-14,16-17H2,1-3H3,(H,29,36)/t18-,20-,21-/m0/s1
InChIKeyLXUJQAITRDIXBW-JBACZVJFSA-N
XLogP3.96
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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US10100058, Example 211
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US10100058, Example 225
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US10100058, Example 228
CID 134540119

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540115) is N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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(N2C[C@@H]3C[C@H]2CO3)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LXUJQAITRDIXBW-JBACZVJFSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-4-33(5-2)18(3)14-29-28(36)19-11-24(31-26(12-19)34-16-21-13-20(34)17-37-21)22-15-30-35-9-8-23(32-27(22)35)25-7-6-10-38-25/h6-12,15,18,20-21H,4-5,13-14,16-17H2,1-3H3,(H,29,36)/t18-,20-,21-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 3.96, 9 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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).