4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate

C87H104Cl2N16O17 — CID 159310130

IUPAC4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate
SMILESCCCCN(C)C(=O)OCCC#Cc1cn(Cc2ncc(C)c(OC)c2C)c2nc(N)nc(Cl)c12.COc1c(C)cnc(Cn2cc(C#CCCOC(=O)N(C)CCN(C)C(=O)OCC(=O)CCCCCCC(=O)Nc3ccccc3)c3c(Cl)nc(N)nc32)c1C.O=C(CCCCCCC(=O)Nc1ccccc1)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H49ClN8O7.C25H31ClN6O3.C22H24N2O7/c1-27-23-43-32(28(2)35(27)54-5)25-49-24-29(34-36(41)45-38(42)46-37(34)49)15-13-14-22-55-39(52)47(3)20-21-48(4)40(53)56-26-31(50)18-11-6-7-12-19-33(51)44-30-16-9-8-10-17-30;1-6-7-11-31(4)25(33)35-12-9-8-10-18-14-32(23-20(18)22(26)29-24(27)30-23)15-19-17(3)21(34-5)16(2)13-28-19;25-19(16-30-22(27)31-20-14-12-18(13-15-20)24(28)29)10-6-1-2-7-11-21(26)23-17-8-4-3-5-9-17/h8-10,16-17,23-24H,6-7,11-12,14,18-22,25-26H2,1-5H3,(H,44,51)(H2,42,45,46);13-14H,6-7,9,11-12,15H2,1-5H3,(H2,27,29,30);3-5,8-9,12-15H,1-2,6-7,10-11,16H2,(H,23,26)
InChIKeyLCKUPBYHNAUATK-UHFFFAOYSA-N
MW1716.79 g/mol
LogP15.17
Rot. Bonds38

About 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate (PubChem CID 159310130) has the molecular formula C87H104Cl2N16O17 and a molecular weight of 1716.79 g/mol. Its IUPAC name is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate
PubChem CID159310130
Molecular FormulaC87H104Cl2N16O17
Molecular Weight1716.79 g/mol
Exact Mass1714.71
IUPAC Name4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate
SMILESCCCCN(C)C(=O)OCCC#Cc1cn(Cc2ncc(C)c(OC)c2C)c2nc(N)nc(Cl)c12.COc1c(C)cnc(Cn2cc(C#CCCOC(=O)N(C)CCN(C)C(=O)OCC(=O)CCCCCCC(=O)Nc3ccccc3)c3c(Cl)nc(N)nc32)c1C.O=C(CCCCCCC(=O)Nc1ccccc1)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H49ClN8O7.C25H31ClN6O3.C22H24N2O7/c1-27-23-43-32(28(2)35(27)54-5)25-49-24-29(34-36(41)45-38(42)46-37(34)49)15-13-14-22-55-39(52)47(3)20-21-48(4)40(53)56-26-31(50)18-11-6-7-12-19-33(51)44-30-16-9-8-10-17-30;1-6-7-11-31(4)25(33)35-12-9-8-10-18-14-32(23-20(18)22(26)29-24(27)30-23)15-19-17(3)21(34-5)16(2)13-28-19;25-19(16-30-22(27)31-20-14-12-18(13-15-20)24(28)29)10-6-1-2-7-11-21(26)23-17-8-4-3-5-9-17/h8-10,16-17,23-24H,6-7,11-12,14,18-22,25-26H2,1-5H3,(H,44,51)(H2,42,45,46);13-14H,6-7,9,11-12,15H2,1-5H3,(H2,27,29,30);3-5,8-9,12-15H,1-2,6-7,10-11,16H2,(H,23,26)
InChIKeyLCKUPBYHNAUATK-UHFFFAOYSA-N
XLogP15.17
TPSA417.33 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.79
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126628375
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate
CID 123739096
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]hexanamide
CID 26161226
decyl (4-nitrophenyl) carbonate
CID 139808256
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea
CID 4316745
N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 86608231
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea
CID 42722054
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N-(4-nitrophenyl)-6-(4-oxoquinazolin-3-yl)hexanamide
CID 4904289
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate?
The IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate (CID 159310130) is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate.
What is the SMILES notation for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate?
The canonical SMILES for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate is CCCCN(C)C(=O)OCCC#Cc1cn(Cc2ncc(C)c(OC)c2C)c2nc(N)nc(Cl)c12.COc1c(C)cnc(Cn2cc(C#CCCOC(=O)N(C)CCN(C)C(=O)OCC(=O)CCCCCCC(=O)Nc3ccccc3)c3c(Cl)nc(N)nc32)c1C.O=C(CCCCCCC(=O)Nc1ccccc1)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate?
The InChIKey is LCKUPBYHNAUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN8O7.C25H31ClN6O3.C22H24N2O7/c1-27-23-43-32(28(2)35(27)54-5)25-49-24-29(34-36(41)45-38(42)46-37(34)49)15-13-14-22-55-39(52)47(3)20-21-48(4)40(53)56-26-31(50)18-11-6-7-12-19-33(51)44-30-16-9-8-10-17-30;1-6-7-11-31(4)25(33)35-12-9-8-10-18-14-32(23-20(18)22(26)29-24(27)30-23)15-19-17(3)21(34-5)16(2)13-28-19;25-19(16-30-22(27)31-20-14-12-18(13-15-20)24(28)29)10-6-1-2-7-11-21(26)23-17-8-4-3-5-9-17/h8-10,16-17,23-24H,6-7,11-12,14,18-22,25-26H2,1-5H3,(H,44,51)(H2,42,45,46);13-14H,6-7,9,11-12,15H2,1-5H3,(H2,27,29,30);3-5,8-9,12-15H,1-2,6-7,10-11,16H2,(H,23,26).
What are the key properties of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate?
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate has a molecular weight of 1716.79 g/mol, XLogP of 15.17, 38 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-butyl-N-methylcarbamate;(9-anilino-2,9-dioxononyl) N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(9-anilino-2,9-dioxononyl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 159310130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).