5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide

C18H26N6O3S — CID 118733350

IUPAC5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1cc(C)nc(Nc2cc(NC[C@@H](N)CCS(C)(=O)=O)cnc2C(N)=O)c1
InChIInChI=1S/C18H26N6O3S/c1-11-6-12(2)23-16(7-11)24-15-8-14(10-22-17(15)18(20)25)21-9-13(19)4-5-28(3,26)27/h6-8,10,13,21H,4-5,9,19H2,1-3H3,(H2,20,25)(H,23,24)/t13-/m0/s1
InChIKeyVLNPTNLCXAVWMC-ZDUSSCGKSA-N
MW406.51 g/mol
LogP1.11
Rot. Bonds9

About 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide

5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 118733350) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID118733350
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1cc(C)nc(Nc2cc(NC[C@@H](N)CCS(C)(=O)=O)cnc2C(N)=O)c1
InChIInChI=1S/C18H26N6O3S/c1-11-6-12(2)23-16(7-11)24-15-8-14(10-22-17(15)18(20)25)21-9-13(19)4-5-28(3,26)27/h6-8,10,13,21H,4-5,9,19H2,1-3H3,(H2,20,25)(H,23,24)/t13-/m0/s1
InChIKeyVLNPTNLCXAVWMC-ZDUSSCGKSA-N
XLogP1.11
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 118733350) is 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide is Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CCS(C)(=O)=O)cnc2C(N)=O)c1.
What is the InChIKey of 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is VLNPTNLCXAVWMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-11-6-12(2)23-16(7-11)24-15-8-14(10-22-17(15)18(20)25)21-9-13(19)4-5-28(3,26)27/h6-8,10,13,21H,4-5,9,19H2,1-3H3,(H2,20,25)(H,23,24)/t13-/m0/s1.
What are the key properties of 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide?
5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).