N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate

C105H106N14O8 — CID 158110195

IUPACN-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCC#Cc4ccc(N)cc4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCC#Cc4ccc(NC(=O)c5ccn6c(C)cc(C)nc56)cc4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCCCC(=O)ON4C(=O)CCC4=O)cc3)c2n1
InChIInChI=1S/C42H40N6O2.C32H32N4O.C31H34N4O5/c1-29-27-31(3)47-25-23-37(39(47)43-29)41(49)45-35-19-15-33(16-20-35)13-11-9-7-5-6-8-10-12-14-34-17-21-36(22-18-34)46-42(50)38-24-26-48-32(4)28-30(2)44-40(38)48;1-24-23-25(2)36-22-21-30(31(36)34-24)32(37)35-29-19-15-27(16-20-29)12-10-8-6-4-3-5-7-9-11-26-13-17-28(33)18-14-26;1-22-21-23(2)34-20-19-26(30(34)32-22)31(39)33-25-15-13-24(14-16-25)11-9-7-5-3-4-6-8-10-12-29(38)40-35-27(36)17-18-28(35)37/h15-28H,5-10H2,1-4H3,(H,45,49)(H,46,50);13-23H,3-8,33H2,1-2H3,(H,35,37);13-16,19-21H,3-8,10,12,17-18H2,1-2H3,(H,33,39)
InChIKeyFQIIZHFBEQTSNH-UHFFFAOYSA-N
MW1692.09 g/mol
LogP20.28
Rot. Bonds27

About N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate

N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate (PubChem CID 158110195) has the molecular formula C105H106N14O8 and a molecular weight of 1692.09 g/mol. Its IUPAC name is N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate.

Molecular Properties

Compound NameN-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
PubChem CID158110195
Molecular FormulaC105H106N14O8
Molecular Weight1692.09 g/mol
Exact Mass1690.83
IUPAC NameN-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCC#Cc4ccc(N)cc4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCC#Cc4ccc(NC(=O)c5ccn6c(C)cc(C)nc56)cc4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCCCC(=O)ON4C(=O)CCC4=O)cc3)c2n1
InChIInChI=1S/C42H40N6O2.C32H32N4O.C31H34N4O5/c1-29-27-31(3)47-25-23-37(39(47)43-29)41(49)45-35-19-15-33(16-20-35)13-11-9-7-5-6-8-10-12-14-34-17-21-36(22-18-34)46-42(50)38-24-26-48-32(4)28-30(2)44-40(38)48;1-24-23-25(2)36-22-21-30(31(36)34-24)32(37)35-29-19-15-27(16-20-29)12-10-8-6-4-3-5-7-9-11-26-13-17-28(33)18-14-26;1-22-21-23(2)34-20-19-26(30(34)32-22)31(39)33-25-15-13-24(14-16-25)11-9-7-5-3-4-6-8-10-12-29(38)40-35-27(36)17-18-28(35)37/h15-28H,5-10H2,1-4H3,(H,45,49)(H,46,50);13-23H,3-8,33H2,1-2H3,(H,35,37);13-16,19-21H,3-8,10,12,17-18H2,1-2H3,(H,33,39)
InChIKeyFQIIZHFBEQTSNH-UHFFFAOYSA-N
XLogP20.28
TPSA275.30 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.09
LogP ≤ 520.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate with MolForge

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Related Compounds

2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline
CID 159566712
Methyl 11-[4-[(4-methyl-2-pyridin-3-ylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 124170346
(2,5-Dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 124170348
(2,5-Dioxopyrrolidin-1-yl) 11-[4-[(4-methyl-2-pyridin-3-ylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 124170349
(2,5-Dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoate
CID 146431985
(2,5-Dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
CID 146432459
(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate
CID 155372456
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;(2,5-dioxopyrrolidin-1-yl) but-2-ynoate
CID 157361227
2,4-dimethyl-N-(3-methylphenyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-[3-(2-methylpropyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-[3-(propanoylamino)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-(3-propan-2-ylphenyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]benzoate
CID 157460597
N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 157507456
2,4-dimethyl-N-[4-(2-phenylethynyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-(4-propylphenyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-(4-pyrrolidin-1-ylphenyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide;methane
CID 157633990
1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-(dimethylamino)butan-1-one;1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 157655326

Frequently Asked Questions

What is the IUPAC name of N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
The IUPAC name of N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate (CID 158110195) is N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate.
What is the SMILES notation for N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
The canonical SMILES for N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate is Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCC#Cc4ccc(N)cc4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCC#Cc4ccc(NC(=O)c5ccn6c(C)cc(C)nc56)cc4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCCCC(=O)ON4C(=O)CCC4=O)cc3)c2n1.
What is the InChIKey of N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
The InChIKey is FQIIZHFBEQTSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O2.C32H32N4O.C31H34N4O5/c1-29-27-31(3)47-25-23-37(39(47)43-29)41(49)45-35-19-15-33(16-20-35)13-11-9-7-5-6-8-10-12-14-34-17-21-36(22-18-34)46-42(50)38-24-26-48-32(4)28-30(2)44-40(38)48;1-24-23-25(2)36-22-21-30(31(36)34-24)32(37)35-29-19-15-27(16-20-29)12-10-8-6-4-3-5-7-9-11-26-13-17-28(33)18-14-26;1-22-21-23(2)34-20-19-26(30(34)32-22)31(39)33-25-15-13-24(14-16-25)11-9-7-5-3-4-6-8-10-12-29(38)40-35-27(36)17-18-28(35)37/h15-28H,5-10H2,1-4H3,(H,45,49)(H,46,50);13-23H,3-8,33H2,1-2H3,(H,35,37);13-16,19-21H,3-8,10,12,17-18H2,1-2H3,(H,33,39).
What are the key properties of N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate has a molecular weight of 1692.09 g/mol, XLogP of 20.28, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-(4-aminophenyl)deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-[4-[10-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]deca-1,9-diynyl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;(2,5-dioxopyrrolidin-1-yl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate is sourced from PubChem (CID 158110195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).