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

C29H31N7O2S — CID 134539986

IUPACN-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)C(C)CNC(=O)c1cc(OCc2cccnc2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N7O2S/c1-4-35(5-2)20(3)16-31-29(37)22-14-25(33-27(15-22)38-19-21-8-6-11-30-17-21)23-18-32-36-12-10-24(34-28(23)36)26-9-7-13-39-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,31,37)
InChIKeyGFODCDABGPZQLI-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.95
Rot. Bonds11

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

N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539986) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539986
Molecular FormulaC29H31N7O2S
Molecular Weight541.68 g/mol
Exact Mass541.23
IUPAC NameN-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)C(C)CNC(=O)c1cc(OCc2cccnc2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N7O2S/c1-4-35(5-2)20(3)16-31-29(37)22-14-25(33-27(15-22)38-19-21-8-6-11-30-17-21)23-18-32-36-12-10-24(34-28(23)36)26-9-7-13-39-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,31,37)
InChIKeyGFODCDABGPZQLI-UHFFFAOYSA-N
XLogP4.95
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539986) is N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)C(C)CNC(=O)c1cc(OCc2cccnc2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is GFODCDABGPZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-4-35(5-2)20(3)16-31-29(37)22-14-25(33-27(15-22)38-19-21-8-6-11-30-17-21)23-18-32-36-12-10-24(34-28(23)36)26-9-7-13-39-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,31,37).
What are the key properties of N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).