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

C48H55N15O6S — CID 177260698

IUPACN-[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
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CCNC(=O)C4CCN(CCNC(=O)C#Cc5ccc(-c6cn(C7C[C@@H](CO)O[C@H]7n7cc(C)c(=O)[nH]c7=O)nn6)cc5)CC4)cc3)c2n1
InChIInChI=1S/C48H55N15O6S/c1-3-25-70-47-53-42(51-20-18-49)41-43(54-47)63(59-57-41)28-34-8-6-32(7-9-34)5-4-19-52-45(67)36-16-22-60(23-17-36)24-21-50-40(65)15-12-33-10-13-35(14-11-33)38-29-62(58-56-38)39-26-37(30-64)69-46(39)61-27-31(2)44(66)55-48(61)68/h6-11,13-14,27,29,36-37,39,46,64H,3,16-26,28,30,49H2,1-2H3,(H,50,65)(H,52,67)(H,51,53,54)(H,55,66,68)/t37-,39?,46+/m0/s1
InChIKeyWQSMSZVLXSSJPT-GFCVCBJWSA-N
MW970.13 g/mol
LogP1.43
Rot. Bonds17

About 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

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 (PubChem CID 177260698) has the molecular formula C48H55N15O6S and a molecular weight of 970.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177260698
Molecular FormulaC48H55N15O6S
Molecular Weight970.13 g/mol
Exact Mass969.42
IUPAC NameN-[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
SMILESCCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CCNC(=O)C4CCN(CCNC(=O)C#Cc5ccc(-c6cn(C7C[C@@H](CO)O[C@H]7n7cc(C)c(=O)[nH]c7=O)nn6)cc5)CC4)cc3)c2n1
InChIInChI=1S/C48H55N15O6S/c1-3-25-70-47-53-42(51-20-18-49)41-43(54-47)63(59-57-41)28-34-8-6-32(7-9-34)5-4-19-52-45(67)36-16-22-60(23-17-36)24-21-50-40(65)15-12-33-10-13-35(14-11-33)38-29-62(58-56-38)39-26-37(30-64)69-46(39)61-27-31(2)44(66)55-48(61)68/h6-11,13-14,27,29,36-37,39,46,64H,3,16-26,28,30,49H2,1-2H3,(H,50,65)(H,52,67)(H,51,53,54)(H,55,66,68)/t37-,39?,46+/m0/s1
InChIKeyWQSMSZVLXSSJPT-GFCVCBJWSA-N
XLogP1.43
TPSA271.01 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.13
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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]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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CCNC(=O)C4CCN(CCNC(=O)C#Cc5ccc(-c6cn(C7C[C@@H](CO)O[C@H]7n7cc(C)c(=O)[nH]c7=O)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]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?
The InChIKey is WQSMSZVLXSSJPT-GFCVCBJWSA-N. The full InChI is InChI=1S/C48H55N15O6S/c1-3-25-70-47-53-42(51-20-18-49)41-43(54-47)63(59-57-41)28-34-8-6-32(7-9-34)5-4-19-52-45(67)36-16-22-60(23-17-36)24-21-50-40(65)15-12-33-10-13-35(14-11-33)38-29-62(58-56-38)39-26-37(30-64)69-46(39)61-27-31(2)44(66)55-48(61)68/h6-11,13-14,27,29,36-37,39,46,64H,3,16-26,28,30,49H2,1-2H3,(H,50,65)(H,52,67)(H,51,53,54)(H,55,66,68)/t37-,39?,46+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 970.13 g/mol, XLogP of 1.43, 17 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]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 is sourced from PubChem (CID 177260698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).