14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C48H57F4N11O8 — CID 156535418

IUPAC14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCOc1c(F)c(F)c(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(F)c1F
InChIInChI=1S/C48H57F4N11O8/c1-6-7-18-71-42-39(51)37(49)36(38(50)40(42)52)43-58-24(2)35(25(3)59-43)46(66)61-31(12-13-53)48(68)63(5)41-28-9-11-34(70-20-16-56)30(23-28)29-21-27(8-10-33(29)69-19-15-55)22-32(45(65)57-17-14-54)62-44(64)26(4)60-47(41)67/h8-11,21,23,26,31-32,41H,6-7,12-13,15-20,22,53,55-56H2,1-5H3,(H,57,65)(H,60,67)(H,61,66)(H,62,64)
InChIKeyGQWIPUPKMBPCRH-UHFFFAOYSA-N
MW992.04 g/mol
LogP2.67
Rot. Bonds19

About 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 156535418) has the molecular formula C48H57F4N11O8 and a molecular weight of 992.04 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID156535418
Molecular FormulaC48H57F4N11O8
Molecular Weight992.04 g/mol
Exact Mass991.43
IUPAC Name14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCOc1c(F)c(F)c(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(F)c1F
InChIInChI=1S/C48H57F4N11O8/c1-6-7-18-71-42-39(51)37(49)36(38(50)40(42)52)43-58-24(2)35(25(3)59-43)46(66)61-31(12-13-53)48(68)63(5)41-28-9-11-34(70-20-16-56)30(23-28)29-21-27(8-10-33(29)69-19-15-55)22-32(45(65)57-17-14-54)62-44(64)26(4)60-47(41)67/h8-11,21,23,26,31-32,41H,6-7,12-13,15-20,22,53,55-56H2,1-5H3,(H,57,65)(H,60,67)(H,61,66)(H,62,64)
InChIKeyGQWIPUPKMBPCRH-UHFFFAOYSA-N
XLogP2.67
TPSA292.03 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.04
LogP ≤ 52.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 156535418) is 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCOc1c(F)c(F)c(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(F)c1F.
What is the InChIKey of 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is GQWIPUPKMBPCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F4N11O8/c1-6-7-18-71-42-39(51)37(49)36(38(50)40(42)52)43-58-24(2)35(25(3)59-43)46(66)61-31(12-13-53)48(68)63(5)41-28-9-11-34(70-20-16-56)30(23-28)29-21-27(8-10-33(29)69-19-15-55)22-32(45(65)57-17-14-54)62-44(64)26(4)60-47(41)67/h8-11,21,23,26,31-32,41H,6-7,12-13,15-20,22,53,55-56H2,1-5H3,(H,57,65)(H,60,67)(H,61,66)(H,62,64).
What are the key properties of 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 992.04 g/mol, XLogP of 2.67, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[4-amino-2-[[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 156535418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).