2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile

C28H34N6 — CID 69443327

IUPAC2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCc1c(-c2cn(C)c3ccccc23)c(N2CC[C@H](N(C)C)C2)n2cc(C(C)(C)C)nc2c1C#N
InChIInChI=1S/C28H34N6/c1-18-21(14-29)26-30-24(28(2,3)4)17-34(26)27(33-13-12-19(15-33)31(5)6)25(18)22-16-32(7)23-11-9-8-10-20(22)23/h8-11,16-17,19H,12-13,15H2,1-7H3/t19-/m0/s1
InChIKeyULGJZIMDRIRWBI-IBGZPJMESA-N
MW454.62 g/mol
LogP5.11
Rot. Bonds3

About 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile

2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 69443327) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile
PubChem CID69443327
Molecular FormulaC28H34N6
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCc1c(-c2cn(C)c3ccccc23)c(N2CC[C@H](N(C)C)C2)n2cc(C(C)(C)C)nc2c1C#N
InChIInChI=1S/C28H34N6/c1-18-21(14-29)26-30-24(28(2,3)4)17-34(26)27(33-13-12-19(15-33)31(5)6)25(18)22-16-32(7)23-11-9-8-10-20(22)23/h8-11,16-17,19H,12-13,15H2,1-7H3/t19-/m0/s1
InChIKeyULGJZIMDRIRWBI-IBGZPJMESA-N
XLogP5.11
TPSA52.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile
CID 69445069
2-tert-butyl-5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(2-methyl-1,3-thiazol-4-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 23151450
2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(2-methyl-1,3-thiazol-4-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 69448681
5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonitrile
CID 69446941
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68999509
1-(6-tert-butyl-3-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 134595807
2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile
CID 86630875
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
2-[(3S)-3-aminopyrrolidin-1-yl]-1-methylindole-3-carbonitrile
CID 67060658
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
4-amino-2-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 116865128
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78089600

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile (CID 69443327) is 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile is Cc1c(-c2cn(C)c3ccccc23)c(N2CC[C@H](N(C)C)C2)n2cc(C(C)(C)C)nc2c1C#N.
What is the InChIKey of 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile?
The InChIKey is ULGJZIMDRIRWBI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34N6/c1-18-21(14-29)26-30-24(28(2,3)4)17-34(26)27(33-13-12-19(15-33)31(5)6)25(18)22-16-32(7)23-11-9-8-10-20(22)23/h8-11,16-17,19H,12-13,15H2,1-7H3/t19-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile?
2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 454.62 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(1-methylindol-3-yl)imidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 69443327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).