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

C27H30N8OS — CID 134539643

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn(C)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H30N8OS/c1-5-34(6-2)18(3)14-28-27(36)19-12-23(20-15-29-33(4)17-20)31-24(13-19)21-16-30-35-10-9-22(32-26(21)35)25-8-7-11-37-25/h7-13,15-18H,5-6,14H2,1-4H3,(H,28,36)/t18-/m0/s1
InChIKeyDXVYVKKKMHNLEF-SFHVURJKSA-N
MW514.66 g/mol
LogP4.38
Rot. Bonds9

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

N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539643) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539643
Molecular FormulaC27H30N8OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn(C)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H30N8OS/c1-5-34(6-2)18(3)14-28-27(36)19-12-23(20-15-29-33(4)17-20)31-24(13-19)21-16-30-35-10-9-22(32-26(21)35)25-8-7-11-37-25/h7-13,15-18H,5-6,14H2,1-4H3,(H,28,36)/t18-/m0/s1
InChIKeyDXVYVKKKMHNLEF-SFHVURJKSA-N
XLogP4.38
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539643) is N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn(C)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is DXVYVKKKMHNLEF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-5-34(6-2)18(3)14-28-27(36)19-12-23(20-15-29-33(4)17-20)31-24(13-19)21-16-30-35-10-9-22(32-26(21)35)25-8-7-11-37-25/h7-13,15-18H,5-6,14H2,1-4H3,(H,28,36)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.38, 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-(1-methylpyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).