[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate

C27H37N3O2 — CID 3457140

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)CC(C)C)nc2c1
InChIInChI=1S/C27H37N3O2/c1-18(2)15-23(31)32-21-12-10-9-11-20(21)24-25(29-27(7,8)17-26(4,5)6)30-14-13-19(3)16-22(30)28-24/h9-14,16,18,29H,15,17H2,1-8H3
InChIKeyDDZSEQCOKKELBE-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.89
Rot. Bonds7

About [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate (PubChem CID 3457140) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate
PubChem CID3457140
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)CC(C)C)nc2c1
InChIInChI=1S/C27H37N3O2/c1-18(2)15-23(31)32-21-12-10-9-11-20(21)24-25(29-27(7,8)17-26(4,5)6)30-14-13-19(3)16-22(30)28-24/h9-14,16,18,29H,15,17H2,1-8H3
InChIKeyDDZSEQCOKKELBE-UHFFFAOYSA-N
XLogP6.89
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Propoxyphenyl)imidazo[1,2-a]pyridine
CID 2876085
(S)-3-(6,8-Dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(3-methylpiperazin-1-yl)-2H-chromen-2-one
CID 89655253
3-(8-Methyl-2-imidazo[1,2-a]pyridinyl)-1-benzopyran-2-one
CID 767302
3-(7-Methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 830970
3-(imidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 397075
3-Imidazo[1,2-a]pyrimidin-2-yl-chromen-2-one
CID 654596
8-methoxy-3-(8-methylimidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 767317
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-oxochromene-3-carboxamide
CID 2877674
Dimethyl-{3-[4-(8-methyl-imidazo[1,2-a]pyridin-2-yl)-phenoxy]-propyl}-amine
CID 9839643
Dibutyl-{3-[4-(8-methyl-imidazo[1,2-a]pyridin-2-yl)-phenoxy]-propyl}-amine
CID 9865378
2-(4-Piperidinopropoxyphenyl)-8-methylimidazo[1,2-a]pyridine
CID 9902971
2-(4-Pyrrolidinopropoxyphenyl)-7-methylimidazo[1,2-a]pyridine
CID 9945660

Frequently Asked Questions

What is the IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate (CID 3457140) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)CC(C)C)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate?
The InChIKey is DDZSEQCOKKELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-18(2)15-23(31)32-21-12-10-9-11-20(21)24-25(29-27(7,8)17-26(4,5)6)30-14-13-19(3)16-22(30)28-24/h9-14,16,18,29H,15,17H2,1-8H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate has a molecular weight of 435.61 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methylbutanoate is sourced from PubChem (CID 3457140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).