4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide

C100H95N27O10 — CID 158951424

IUPAC4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCOCC5)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C34H33N9O3.C33H31N9O4.C33H31N9O3/c1-23-15-16-36-28(20-23)39-33(45)24-11-13-25(14-12-24)42-30-31(35)37-22-38-32(30)43(34(42)46)27-9-6-8-26(21-27)40(2)29(44)10-7-19-41-17-4-3-5-18-41;1-22-12-13-35-27(19-22)38-32(44)23-8-10-24(11-9-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-6-3-5-25(20-26)39(2)28(43)7-4-14-40-15-17-46-18-16-40;1-22-14-15-35-27(19-22)38-32(44)23-10-12-24(13-11-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-8-5-7-25(20-26)39(2)28(43)9-6-18-40-16-3-4-17-40/h6,8-9,11-16,20-22H,3-5,17-19H2,1-2H3,(H2,35,37,38)(H,36,39,45);3,5-6,8-13,19-21H,14-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);5,7-8,10-15,19-21H,3-4,16-18H2,1-2H3,(H2,34,36,37)(H,35,38,44)
InChIKeyJLLZWYQOEBFRMP-UHFFFAOYSA-N
MW1835.04 g/mol
LogP9.14
Rot. Bonds18

About 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 158951424) has the molecular formula C100H95N27O10 and a molecular weight of 1835.04 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID158951424
Molecular FormulaC100H95N27O10
Molecular Weight1835.04 g/mol
Exact Mass1833.78
IUPAC Name4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCOCC5)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C34H33N9O3.C33H31N9O4.C33H31N9O3/c1-23-15-16-36-28(20-23)39-33(45)24-11-13-25(14-12-24)42-30-31(35)37-22-38-32(30)43(34(42)46)27-9-6-8-26(21-27)40(2)29(44)10-7-19-41-17-4-3-5-18-41;1-22-12-13-35-27(19-22)38-32(44)23-8-10-24(11-9-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-6-3-5-25(20-26)39(2)28(43)7-4-14-40-15-17-46-18-16-40;1-22-14-15-35-27(19-22)38-32(44)23-10-12-24(13-11-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-8-5-7-25(20-26)39(2)28(43)9-6-18-40-16-3-4-17-40/h6,8-9,11-16,20-22H,3-5,17-19H2,1-2H3,(H2,35,37,38)(H,36,39,45);3,5-6,8-13,19-21H,14-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);5,7-8,10-15,19-21H,3-4,16-18H2,1-2H3,(H2,34,36,37)(H,35,38,44)
InChIKeyJLLZWYQOEBFRMP-UHFFFAOYSA-N
XLogP9.14
TPSA442.04 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001835.04
LogP ≤ 59.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide with MolForge

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Related Compounds

1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
CID 46201895
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(4-propylpyridin-2-yl)benzamide
CID 86764188
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(4-ethylpyridin-2-yl)benzamide
CID 86764627
[2,6-Difluoro-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 57820249
[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 57820526
[4-[4-(2-Aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 59244641
[4-[4-(2-Aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 59244642
[4-[4-(2-Aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 59244707
[4-[2-[[6-(3,5-Dimethylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67109963
1-[4-(7-Ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea
CID 68523323
1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 90750997

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 158951424) is 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCOCC5)c4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is JLLZWYQOEBFRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N9O3.C33H31N9O4.C33H31N9O3/c1-23-15-16-36-28(20-23)39-33(45)24-11-13-25(14-12-24)42-30-31(35)37-22-38-32(30)43(34(42)46)27-9-6-8-26(21-27)40(2)29(44)10-7-19-41-17-4-3-5-18-41;1-22-12-13-35-27(19-22)38-32(44)23-8-10-24(11-9-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-6-3-5-25(20-26)39(2)28(43)7-4-14-40-15-17-46-18-16-40;1-22-14-15-35-27(19-22)38-32(44)23-10-12-24(13-11-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-8-5-7-25(20-26)39(2)28(43)9-6-18-40-16-3-4-17-40/h6,8-9,11-16,20-22H,3-5,17-19H2,1-2H3,(H2,35,37,38)(H,36,39,45);3,5-6,8-13,19-21H,14-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);5,7-8,10-15,19-21H,3-4,16-18H2,1-2H3,(H2,34,36,37)(H,35,38,44).
What are the key properties of 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?
4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 1835.04 g/mol, XLogP of 9.14, 18 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 158951424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).