N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid

C49H51N9O7 — CID 154944006

IUPACN-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid
SMILESCCOC(CN(C)C(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)cc4)cnc23)cc1C)OCC.COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(C)c4)nccn23)cc1
InChIInChI=1S/C28H33N5O4.C21H18N4O3/c1-6-36-25(37-7-2)18-32(4)28(34)23-13-10-21(16-19(23)3)31-26-27-30-17-24(33(27)15-14-29-26)20-8-11-22(35-5)12-9-20;1-13-11-15(5-8-17(13)21(26)27)24-19-20-23-12-18(25(20)10-9-22-19)14-3-6-16(28-2)7-4-14/h8-17,25H,6-7,18H2,1-5H3,(H,29,31);3-12H,1-2H3,(H,22,24)(H,26,27)
InChIKeyBWOZXQVYRWWZME-UHFFFAOYSA-N
MW878.00 g/mol
LogP9.08
Rot. Bonds16

About N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid

N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid (PubChem CID 154944006) has the molecular formula C49H51N9O7 and a molecular weight of 878.00 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid
PubChem CID154944006
Molecular FormulaC49H51N9O7
Molecular Weight878.00 g/mol
Exact Mass877.39
IUPAC NameN-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid
SMILESCCOC(CN(C)C(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)cc4)cnc23)cc1C)OCC.COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(C)c4)nccn23)cc1
InChIInChI=1S/C28H33N5O4.C21H18N4O3/c1-6-36-25(37-7-2)18-32(4)28(34)23-13-10-21(16-19(23)3)31-26-27-30-17-24(33(27)15-14-29-26)20-8-11-22(35-5)12-9-20;1-13-11-15(5-8-17(13)21(26)27)24-19-20-23-12-18(25(20)10-9-22-19)14-3-6-16(28-2)7-4-14/h8-17,25H,6-7,18H2,1-5H3,(H,29,31);3-12H,1-2H3,(H,22,24)(H,26,27)
InChIKeyBWOZXQVYRWWZME-UHFFFAOYSA-N
XLogP9.08
TPSA178.97 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.00
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid?
The IUPAC name of N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid (CID 154944006) is N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid is CCOC(CN(C)C(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)cc4)cnc23)cc1C)OCC.COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(C)c4)nccn23)cc1.
What is the InChIKey of N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid?
The InChIKey is BWOZXQVYRWWZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4.C21H18N4O3/c1-6-36-25(37-7-2)18-32(4)28(34)23-13-10-21(16-19(23)3)31-26-27-30-17-24(33(27)15-14-29-26)20-8-11-22(35-5)12-9-20;1-13-11-15(5-8-17(13)21(26)27)24-19-20-23-12-18(25(20)10-9-22-19)14-3-6-16(28-2)7-4-14/h8-17,25H,6-7,18H2,1-5H3,(H,29,31);3-12H,1-2H3,(H,22,24)(H,26,27).
What are the key properties of N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid?
N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid has a molecular weight of 878.00 g/mol, XLogP of 9.08, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 154944006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).