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

C29H36N8O2S — CID 134539462

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-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(N2CC[C@H](C(=O)NC)C2)c1
InChIInChI=1S/C29H36N8O2S/c1-5-35(6-2)19(3)16-31-29(39)21-14-24(33-26(15-21)36-11-9-20(18-36)28(38)30-4)22-17-32-37-12-10-23(34-27(22)37)25-8-7-13-40-25/h7-8,10,12-15,17,19-20H,5-6,9,11,16,18H2,1-4H3,(H,30,38)(H,31,39)/t19-,20-/m0/s1
InChIKeyREACDXGEMOFYPM-PMACEKPBSA-N
MW560.73 g/mol
LogP3.55
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539462) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-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-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539462
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-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(N2CC[C@H](C(=O)NC)C2)c1
InChIInChI=1S/C29H36N8O2S/c1-5-35(6-2)19(3)16-31-29(39)21-14-24(33-26(15-21)36-11-9-20(18-36)28(38)30-4)22-17-32-37-12-10-23(34-27(22)37)25-8-7-13-40-25/h7-8,10,12-15,17,19-20H,5-6,9,11,16,18H2,1-4H3,(H,30,38)(H,31,39)/t19-,20-/m0/s1
InChIKeyREACDXGEMOFYPM-PMACEKPBSA-N
XLogP3.55
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 53.55
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-[(3S)-3-(methylcarbamoyl)pyrrolidin-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-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539462) is N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-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-[(3S)-3-(methylcarbamoyl)pyrrolidin-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-[(3S)-3-(methylcarbamoyl)pyrrolidin-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(N2CC[C@H](C(=O)NC)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is REACDXGEMOFYPM-PMACEKPBSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-5-35(6-2)19(3)16-31-29(39)21-14-24(33-26(15-21)36-11-9-20(18-36)28(38)30-4)22-17-32-37-12-10-23(34-27(22)37)25-8-7-13-40-25/h7-8,10,12-15,17,19-20H,5-6,9,11,16,18H2,1-4H3,(H,30,38)(H,31,39)/t19-,20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 560.73 g/mol, XLogP of 3.55, 10 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-[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).