benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine

C52H52N18O2 — CID 160752128

IUPACbenzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
SMILESCN(CCc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(-n3ccnc3)cc2)n1)C(=O)OCc1ccccc1.CNCCc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(-n3ccnc3)cc2)n1
InChIInChI=1S/C30H29N9O2.C22H23N9/c1-36(30(40)41-20-22-6-4-3-5-7-22)14-12-25-19-39-27(23-16-33-37(2)18-23)17-32-29(39)28(35-25)34-24-8-10-26(11-9-24)38-15-13-31-21-38;1-23-8-7-18-14-31-20(16-11-26-29(2)13-16)12-25-22(31)21(28-18)27-17-3-5-19(6-4-17)30-10-9-24-15-30/h3-11,13,15-19,21H,12,14,20H2,1-2H3,(H,34,35);3-6,9-15,23H,7-8H2,1-2H3,(H,27,28)
InChIKeyRWYSHBPGDOXWKO-UHFFFAOYSA-N
MW961.11 g/mol
LogP7.69
Rot. Bonds16

About benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine

benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine (PubChem CID 160752128) has the molecular formula C52H52N18O2 and a molecular weight of 961.11 g/mol. Its IUPAC name is benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound Namebenzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
PubChem CID160752128
Molecular FormulaC52H52N18O2
Molecular Weight961.11 g/mol
Exact Mass960.45
IUPAC Namebenzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
SMILESCN(CCc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(-n3ccnc3)cc2)n1)C(=O)OCc1ccccc1.CNCCc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(-n3ccnc3)cc2)n1
InChIInChI=1S/C30H29N9O2.C22H23N9/c1-36(30(40)41-20-22-6-4-3-5-7-22)14-12-25-19-39-27(23-16-33-37(2)18-23)17-32-29(39)28(35-25)34-24-8-10-26(11-9-24)38-15-13-31-21-38;1-23-8-7-18-14-31-20(16-11-26-29(2)13-16)12-25-22(31)21(28-18)27-17-3-5-19(6-4-17)30-10-9-24-15-30/h3-11,13,15-19,21H,12,14,20H2,1-2H3,(H,34,35);3-6,9-15,23H,7-8H2,1-2H3,(H,27,28)
InChIKeyRWYSHBPGDOXWKO-UHFFFAOYSA-N
XLogP7.69
TPSA197.29 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.11
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
The IUPAC name of benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine (CID 160752128) is benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
The canonical SMILES for benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine is CN(CCc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(-n3ccnc3)cc2)n1)C(=O)OCc1ccccc1.CNCCc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(-n3ccnc3)cc2)n1.
What is the InChIKey of benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
The InChIKey is RWYSHBPGDOXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2.C22H23N9/c1-36(30(40)41-20-22-6-4-3-5-7-22)14-12-25-19-39-27(23-16-33-37(2)18-23)17-32-29(39)28(35-25)34-24-8-10-26(11-9-24)38-15-13-31-21-38;1-23-8-7-18-14-31-20(16-11-26-29(2)13-16)12-25-22(31)21(28-18)27-17-3-5-19(6-4-17)30-10-9-24-15-30/h3-11,13,15-19,21H,12,14,20H2,1-2H3,(H,34,35);3-6,9-15,23H,7-8H2,1-2H3,(H,27,28).
What are the key properties of benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 961.11 g/mol, XLogP of 7.69, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 160752128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).