4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide

C37H54N10O2 — CID 173482236

IUPAC4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide
SMILESC=C(N=C1/C(=C\N)n2cnc(C#N)c2[C@@H](CC)N1C(C)C)Nc1ccc(C(=O)NC2CCN(C3CCN(CC(C)C)CC3)CC2)cc1OC
InChIInChI=1S/C37H54N10O2/c1-8-32-35-31(20-38)40-23-46(35)33(21-39)36(47(32)25(4)5)42-26(6)41-30-10-9-27(19-34(30)49-7)37(48)43-28-11-17-45(18-12-28)29-13-15-44(16-14-29)22-24(2)3/h9-10,19,21,23-25,28-29,32,41H,6,8,11-18,22,39H2,1-5,7H3,(H,43,48)/b33-21+,42-36?/t32-/m1/s1
InChIKeyUWCHRWSLKBPHHE-XPIFYEFYSA-N
MW670.91 g/mol
LogP4.99
Rot. Bonds11

About 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide

4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide (PubChem CID 173482236) has the molecular formula C37H54N10O2 and a molecular weight of 670.91 g/mol. Its IUPAC name is 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide
PubChem CID173482236
Molecular FormulaC37H54N10O2
Molecular Weight670.91 g/mol
Exact Mass670.44
IUPAC Name4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide
SMILESC=C(N=C1/C(=C\N)n2cnc(C#N)c2[C@@H](CC)N1C(C)C)Nc1ccc(C(=O)NC2CCN(C3CCN(CC(C)C)CC3)CC2)cc1OC
InChIInChI=1S/C37H54N10O2/c1-8-32-35-31(20-38)40-23-46(35)33(21-39)36(47(32)25(4)5)42-26(6)41-30-10-9-27(19-34(30)49-7)37(48)43-28-11-17-45(18-12-28)29-13-15-44(16-14-29)22-24(2)3/h9-10,19,21,23-25,28-29,32,41H,6,8,11-18,22,39H2,1-5,7H3,(H,43,48)/b33-21+,42-36?/t32-/m1/s1
InChIKeyUWCHRWSLKBPHHE-XPIFYEFYSA-N
XLogP4.99
TPSA140.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.91
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

4-[[(6R)-7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
CID 59252172
4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
CID 68572726
4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 143660413
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[4-(4-ethylpiperazin-1-yl)cyclohexyl]-3-methoxybenzamide
CID 59252143
4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
CID 143896462
[2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite
CID 155008970
3-(1-cyclobutylpiperidin-4-yl)oxy-N-cyclopropyl-4-methoxybenzamide
CID 42120029
4-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-3-methoxybenzamide
CID 156882442
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 49073099
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
ethyl 4-[(4-methoxy-3-methylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 110413308

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide (CID 173482236) is 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide is C=C(N=C1/C(=C\N)n2cnc(C#N)c2[C@@H](CC)N1C(C)C)Nc1ccc(C(=O)NC2CCN(C3CCN(CC(C)C)CC3)CC2)cc1OC.
What is the InChIKey of 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide?
The InChIKey is UWCHRWSLKBPHHE-XPIFYEFYSA-N. The full InChI is InChI=1S/C37H54N10O2/c1-8-32-35-31(20-38)40-23-46(35)33(21-39)36(47(32)25(4)5)42-26(6)41-30-10-9-27(19-34(30)49-7)37(48)43-28-11-17-45(18-12-28)29-13-15-44(16-14-29)22-24(2)3/h9-10,19,21,23-25,28-29,32,41H,6,8,11-18,22,39H2,1-5,7H3,(H,43,48)/b33-21+,42-36?/t32-/m1/s1.
What are the key properties of 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide?
4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 670.91 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 173482236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).