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

C24H29N7O3S2 — CID 134539648

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NS(C)(=O)=O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C24H29N7O3S2/c1-5-30(6-2)16(3)14-25-24(32)17-12-20(27-22(13-17)29-36(4,33)34)18-15-26-31-10-9-19(28-23(18)31)21-8-7-11-35-21/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,32)(H,27,29)/t16-/m0/s1
InChIKeyAJRGBMNNPOQKIX-INIZCTEOSA-N
MW527.68 g/mol
LogP3.35
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539648) has the molecular formula C24H29N7O3S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539648
Molecular FormulaC24H29N7O3S2
Molecular Weight527.68 g/mol
Exact Mass527.18
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NS(C)(=O)=O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C24H29N7O3S2/c1-5-30(6-2)16(3)14-25-24(32)17-12-20(27-22(13-17)29-36(4,33)34)18-15-26-31-10-9-19(28-23(18)31)21-8-7-11-35-21/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,32)(H,27,29)/t16-/m0/s1
InChIKeyAJRGBMNNPOQKIX-INIZCTEOSA-N
XLogP3.35
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 53.35
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-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539648) is N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-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-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NS(C)(=O)=O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is AJRGBMNNPOQKIX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N7O3S2/c1-5-30(6-2)16(3)14-25-24(32)17-12-20(27-22(13-17)29-36(4,33)34)18-15-26-31-10-9-19(28-23(18)31)21-8-7-11-35-21/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,32)(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 527.68 g/mol, XLogP of 3.35, 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-(methanesulfonamido)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).