3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione

C45H55N13O5 — CID 171637410

IUPAC3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)N4CCN(CCNc5cccc6c(C)nn(C7CCC(=O)NC7=O)c(=O)c56)CC4)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C45H55N13O5/c1-5-34-41-52-51-28(3)57(41)36-25-47-45(50-40(36)56(34)26-29-10-7-6-8-11-29)48-32-15-14-30(24-37(32)63-4)43(61)55-22-20-54(21-23-55)19-18-46-33-13-9-12-31-27(2)53-58(44(62)39(31)33)35-16-17-38(59)49-42(35)60/h9,12-15,24-25,29,34-35,46H,5-8,10-11,16-23,26H2,1-4H3,(H,47,48,50)(H,49,59,60)/t34-,35?/m1/s1
InChIKeyPPYXCDOZHGYYHK-IFDNYZKCSA-N
MW858.02 g/mol
LogP4.84
Rot. Bonds12

About 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 171637410) has the molecular formula C45H55N13O5 and a molecular weight of 858.02 g/mol. Its IUPAC name is 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
PubChem CID171637410
Molecular FormulaC45H55N13O5
Molecular Weight858.02 g/mol
Exact Mass857.44
IUPAC Name3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)N4CCN(CCNc5cccc6c(C)nn(C7CCC(=O)NC7=O)c(=O)c56)CC4)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C45H55N13O5/c1-5-34-41-52-51-28(3)57(41)36-25-47-45(50-40(36)56(34)26-29-10-7-6-8-11-29)48-32-15-14-30(24-37(32)63-4)43(61)55-22-20-54(21-23-55)19-18-46-33-13-9-12-31-27(2)53-58(44(62)39(31)33)35-16-17-38(59)49-42(35)60/h9,12-15,24-25,29,34-35,46H,5-8,10-11,16-23,26H2,1-4H3,(H,47,48,50)(H,49,59,60)/t34-,35?/m1/s1
InChIKeyPPYXCDOZHGYYHK-IFDNYZKCSA-N
XLogP4.84
TPSA197.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.02
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid
CID 171637316
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide
CID 171639302
4-[4-[3-[4-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462724
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162667383
5-[4-[[1-[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 167462869
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-methoxybenzamide
CID 167463043
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
CID 166869040
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide
CID 156882647
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 171652245
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide
CID 167462606

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 171637410) is 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione is CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)N4CCN(CCNc5cccc6c(C)nn(C7CCC(=O)NC7=O)c(=O)c56)CC4)cc3OC)nc2N1CC1CCCCC1.
What is the InChIKey of 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The InChIKey is PPYXCDOZHGYYHK-IFDNYZKCSA-N. The full InChI is InChI=1S/C45H55N13O5/c1-5-34-41-52-51-28(3)57(41)36-25-47-45(50-40(36)56(34)26-29-10-7-6-8-11-29)48-32-15-14-30(24-37(32)63-4)43(61)55-22-20-54(21-23-55)19-18-46-33-13-9-12-31-27(2)53-58(44(62)39(31)33)35-16-17-38(59)49-42(35)60/h9,12-15,24-25,29,34-35,46H,5-8,10-11,16-23,26H2,1-4H3,(H,47,48,50)(H,49,59,60)/t34-,35?/m1/s1.
What are the key properties of 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?
3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 858.02 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171637410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).