(2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide

C21H26ClN5O3 — CID 135335149

IUPAC(2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide
SMILESCOc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)CCCCN)cc3n2)cc1Cl
InChIInChI=1S/C21H26ClN5O3/c1-29-18-11-19(30-2)15(22)10-14(18)17-12-27-8-6-13(9-20(27)26-17)25-21(28)16(24)5-3-4-7-23/h6,8-12,16H,3-5,7,23-24H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyXPGLHRZISQYCGC-INIZCTEOSA-N
MW431.92 g/mol
LogP3.07
Rot. Bonds9

About (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide

(2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide (PubChem CID 135335149) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide
PubChem CID135335149
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name(2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide
SMILESCOc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)CCCCN)cc3n2)cc1Cl
InChIInChI=1S/C21H26ClN5O3/c1-29-18-11-19(30-2)15(22)10-14(18)17-12-27-8-6-13(9-20(27)26-17)25-21(28)16(24)5-3-4-7-23/h6,8-12,16H,3-5,7,23-24H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyXPGLHRZISQYCGC-INIZCTEOSA-N
XLogP3.07
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,6-diamino-N-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]hexanamide
CID 154702324
(2S,3R)-2-amino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-3-methylpentanamide
CID 135334896
2-amino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]acetamide
CID 135335412
[1-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135334990
2-(5-chloro-2,4-dimethoxyphenyl)-N-methylimidazo[1,2-a]pyridin-7-amine
CID 135335373
N-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]phenyl]-2-(methylamino)acetamide
CID 135334878
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
propan-2-yl 3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335120
propan-2-yl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335121
N-[2-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]amino]ethyl]acetamide
CID 154702294
tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335249
tert-butyl (1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335250

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide (CID 135335149) is (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide is COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)CCCCN)cc3n2)cc1Cl.
What is the InChIKey of (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide?
The InChIKey is XPGLHRZISQYCGC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-29-18-11-19(30-2)15(22)10-14(18)17-12-27-8-6-13(9-20(27)26-17)25-21(28)16(24)5-3-4-7-23/h6,8-12,16H,3-5,7,23-24H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide?
(2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide has a molecular weight of 431.92 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]hexanamide is sourced from PubChem (CID 135335149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).