N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide

C48H63N15O6S — CID 175935162

IUPACN-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(CCCNC(=O)C4CCN(CCNC(=O)CCc5ccc(-c6cn([C@H]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@@H]7CO)nn6)cc5)CC4)cc3)c2n1
InChIInChI=1S/C48H63N15O6S/c1-3-25-70-47-53-43(51-20-18-49)42-44(54-47)63(59-57-42)28-34-8-6-32(7-9-34)5-4-19-52-46(67)36-16-22-60(23-17-36)24-21-50-40(65)15-12-33-10-13-35(14-11-33)37-29-62(58-56-37)38-26-41(69-39(38)30-64)61-27-31(2)45(66)55-48(61)68/h6-11,13-14,27,29,36,38-39,41,64H,3-5,12,15-26,28,30,49H2,1-2H3,(H,50,65)(H,52,67)(H,51,53,54)(H,55,66,68)/t38-,39+,41+/m0/s1
InChIKeyNQJCIJJDQPVQIT-USBBMYKGSA-N
MW978.20 g/mol
LogP2.59
Rot. Bonds23

About N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide

N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide (PubChem CID 175935162) has the molecular formula C48H63N15O6S and a molecular weight of 978.20 g/mol. Its IUPAC name is N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide
PubChem CID175935162
Molecular FormulaC48H63N15O6S
Molecular Weight978.20 g/mol
Exact Mass977.48
IUPAC NameN-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(CCCNC(=O)C4CCN(CCNC(=O)CCc5ccc(-c6cn([C@H]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@@H]7CO)nn6)cc5)CC4)cc3)c2n1
InChIInChI=1S/C48H63N15O6S/c1-3-25-70-47-53-43(51-20-18-49)42-44(54-47)63(59-57-42)28-34-8-6-32(7-9-34)5-4-19-52-46(67)36-16-22-60(23-17-36)24-21-50-40(65)15-12-33-10-13-35(14-11-33)37-29-62(58-56-37)38-26-41(69-39(38)30-64)61-27-31(2)45(66)55-48(61)68/h6-11,13-14,27,29,36,38-39,41,64H,3-5,12,15-26,28,30,49H2,1-2H3,(H,50,65)(H,52,67)(H,51,53,54)(H,55,66,68)/t38-,39+,41+/m0/s1
InChIKeyNQJCIJJDQPVQIT-USBBMYKGSA-N
XLogP2.59
TPSA271.01 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.20
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[4-[1-[(2R,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide
CID 177260698
1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid
CID 177260691
3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide
CID 168959266
1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857048
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-propyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118861454
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-pentyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857050
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
CID 51360174
1-[(2R,4S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46197453
N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide
CID 102148745
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)
CID 44521678
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 72712496
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11341745

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide (CID 175935162) is N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide is CCCSc1nc(NCCN)c2nnn(Cc3ccc(CCCNC(=O)C4CCN(CCNC(=O)CCc5ccc(-c6cn([C@H]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@@H]7CO)nn6)cc5)CC4)cc3)c2n1.
What is the InChIKey of N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide?
The InChIKey is NQJCIJJDQPVQIT-USBBMYKGSA-N. The full InChI is InChI=1S/C48H63N15O6S/c1-3-25-70-47-53-43(51-20-18-49)42-44(54-47)63(59-57-42)28-34-8-6-32(7-9-34)5-4-19-52-46(67)36-16-22-60(23-17-36)24-21-50-40(65)15-12-33-10-13-35(14-11-33)37-29-62(58-56-37)38-26-41(69-39(38)30-64)61-27-31(2)45(66)55-48(61)68/h6-11,13-14,27,29,36,38-39,41,64H,3-5,12,15-26,28,30,49H2,1-2H3,(H,50,65)(H,52,67)(H,51,53,54)(H,55,66,68)/t38-,39+,41+/m0/s1.
What are the key properties of N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide?
N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 978.20 g/mol, XLogP of 2.59, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]propyl]-1-[2-[3-[4-[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]propanoylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 175935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).