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

C27H32N8O2S — CID 134539536

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-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(N2CCNC(=O)C2)c1
InChIInChI=1S/C27H32N8O2S/c1-4-33(5-2)18(3)15-29-27(37)19-13-22(31-24(14-19)34-11-9-28-25(36)17-34)20-16-30-35-10-8-21(32-26(20)35)23-7-6-12-38-23/h6-8,10,12-14,16,18H,4-5,9,11,15,17H2,1-3H3,(H,28,36)(H,29,37)/t18-/m0/s1
InChIKeySKCIBMYZLKADNK-SFHVURJKSA-N
MW532.67 g/mol
LogP2.92
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539536) has the molecular formula C27H32N8O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539536
Molecular FormulaC27H32N8O2S
Molecular Weight532.67 g/mol
Exact Mass532.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-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(N2CCNC(=O)C2)c1
InChIInChI=1S/C27H32N8O2S/c1-4-33(5-2)18(3)15-29-27(37)19-13-22(31-24(14-19)34-11-9-28-25(36)17-34)20-16-30-35-10-8-21(32-26(20)35)23-7-6-12-38-23/h6-8,10,12-14,16,18H,4-5,9,11,15,17H2,1-3H3,(H,28,36)(H,29,37)/t18-/m0/s1
InChIKeySKCIBMYZLKADNK-SFHVURJKSA-N
XLogP2.92
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539536) is N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-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-(3-oxopiperazin-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-(3-oxopiperazin-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(N2CCNC(=O)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is SKCIBMYZLKADNK-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32N8O2S/c1-4-33(5-2)18(3)15-29-27(37)19-13-22(31-24(14-19)34-11-9-28-25(36)17-34)20-16-30-35-10-8-21(32-26(20)35)23-7-6-12-38-23/h6-8,10,12-14,16,18H,4-5,9,11,15,17H2,1-3H3,(H,28,36)(H,29,37)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 2.92, 9 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-(3-oxopiperazin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).