3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid

C40H33N11O2 — CID 67257460

IUPAC3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccnc(-c2cnc3ccc(C#N)cn23)n1.C[C@H](Nc1ccnc(-c2cnc3ccc(C(=O)O)cn23)n1)c1ccccc1
InChIInChI=1S/C20H16N6.C20H17N5O2/c1-25(13-15-5-3-2-4-6-15)19-9-10-22-20(24-19)17-12-23-18-8-7-16(11-21)14-26(17)18;1-13(14-5-3-2-4-6-14)23-17-9-10-21-19(24-17)16-11-22-18-8-7-15(20(26)27)12-25(16)18/h2-10,12,14H,13H2,1H3;2-13H,1H3,(H,26,27)(H,21,23,24)/t;13-/m.0/s1
InChIKeyWMBHNSPBKWIUEO-RSJBZBQMSA-N
MW699.78 g/mol
LogP6.96
Rot. Bonds9

About 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid

3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 67257460) has the molecular formula C40H33N11O2 and a molecular weight of 699.78 g/mol. Its IUPAC name is 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID67257460
Molecular FormulaC40H33N11O2
Molecular Weight699.78 g/mol
Exact Mass699.28
IUPAC Name3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccnc(-c2cnc3ccc(C#N)cn23)n1.C[C@H](Nc1ccnc(-c2cnc3ccc(C(=O)O)cn23)n1)c1ccccc1
InChIInChI=1S/C20H16N6.C20H17N5O2/c1-25(13-15-5-3-2-4-6-15)19-9-10-22-20(24-19)17-12-23-18-8-7-16(11-21)14-26(17)18;1-13(14-5-3-2-4-6-14)23-17-9-10-21-19(24-17)16-11-22-18-8-7-15(20(26)27)12-25(16)18/h2-10,12,14H,13H2,1H3;2-13H,1H3,(H,26,27)(H,21,23,24)/t;13-/m.0/s1
InChIKeyWMBHNSPBKWIUEO-RSJBZBQMSA-N
XLogP6.96
TPSA162.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid (CID 67257460) is 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid is CN(Cc1ccccc1)c1ccnc(-c2cnc3ccc(C#N)cn23)n1.C[C@H](Nc1ccnc(-c2cnc3ccc(C(=O)O)cn23)n1)c1ccccc1.
What is the InChIKey of 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is WMBHNSPBKWIUEO-RSJBZBQMSA-N. The full InChI is InChI=1S/C20H16N6.C20H17N5O2/c1-25(13-15-5-3-2-4-6-15)19-9-10-22-20(24-19)17-12-23-18-8-7-16(11-21)14-26(17)18;1-13(14-5-3-2-4-6-14)23-17-9-10-21-19(24-17)16-11-22-18-8-7-15(20(26)27)12-25(16)18/h2-10,12,14H,13H2,1H3;2-13H,1H3,(H,26,27)(H,21,23,24)/t;13-/m.0/s1.
What are the key properties of 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 699.78 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(methyl)amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile;3-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 67257460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).