N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C29H33N9OS — CID 134539809

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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(N2CCn3ccnc3C2)c1
InChIInChI=1S/C29H33N9OS/c1-4-35(5-2)20(3)17-31-29(39)21-15-24(33-26(16-21)37-13-12-36-11-9-30-27(36)19-37)22-18-32-38-10-8-23(34-28(22)38)25-7-6-14-40-25/h6-11,14-16,18,20H,4-5,12-13,17,19H2,1-3H3,(H,31,39)/t20-/m0/s1
InChIKeySDOXUUMOLNJXOX-FQEVSTJZSA-N
MW555.71 g/mol
LogP4.20
Rot. Bonds9

About N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539809) has the molecular formula C29H33N9OS and a molecular weight of 555.71 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539809
Molecular FormulaC29H33N9OS
Molecular Weight555.71 g/mol
Exact Mass555.25
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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(N2CCn3ccnc3C2)c1
InChIInChI=1S/C29H33N9OS/c1-4-35(5-2)20(3)17-31-29(39)21-15-24(33-26(16-21)37-13-12-36-11-9-30-27(36)19-37)22-18-32-38-10-8-23(34-28(22)38)25-7-6-14-40-25/h6-11,14-16,18,20H,4-5,12-13,17,19H2,1-3H3,(H,31,39)/t20-/m0/s1
InChIKeySDOXUUMOLNJXOX-FQEVSTJZSA-N
XLogP4.20
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539809) is N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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(N2CCn3ccnc3C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is SDOXUUMOLNJXOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33N9OS/c1-4-35(5-2)20(3)17-31-29(39)21-15-24(33-26(16-21)37-13-12-36-11-9-30-27(36)19-37)22-18-32-38-10-8-23(34-28(22)38)25-7-6-14-40-25/h6-11,14-16,18,20H,4-5,12-13,17,19H2,1-3H3,(H,31,39)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 555.71 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).