N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide

C49H57N11O5S — CID 168958830

IUPACN-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide
SMILESCCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC(=O)C3CCN(CCNC(=O)C#Cc4ccc5c(c4)-c4ccc(NC(=O)C(C)(C)C)cc4C(=O)C5=O)CC3)cc2)n1
InChIInChI=1S/C49H57N11O5S/c1-5-27-66-48-57-44(54-22-20-50)41(51)45(58-48)60(52)30-33-10-8-31(9-11-33)7-6-21-55-46(64)34-18-24-59(25-19-34)26-23-53-40(61)17-13-32-12-15-37-38(28-32)36-16-14-35(56-47(65)49(2,3)4)29-39(36)43(63)42(37)62/h8-12,14-16,28-29,34H,5,18-27,30,50-52H2,1-4H3,(H,53,61)(H,55,64)(H,56,65)(H,54,57,58)
InChIKeyJJBIXNPTBPPESL-UHFFFAOYSA-N
MW912.13 g/mol
LogP4.19
Rot. Bonds15

About N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide

N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide (PubChem CID 168958830) has the molecular formula C49H57N11O5S and a molecular weight of 912.13 g/mol. Its IUPAC name is N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide
PubChem CID168958830
Molecular FormulaC49H57N11O5S
Molecular Weight912.13 g/mol
Exact Mass911.43
IUPAC NameN-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide
SMILESCCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC(=O)C3CCN(CCNC(=O)C#Cc4ccc5c(c4)-c4ccc(NC(=O)C(C)(C)C)cc4C(=O)C5=O)CC3)cc2)n1
InChIInChI=1S/C49H57N11O5S/c1-5-27-66-48-57-44(54-22-20-50)41(51)45(58-48)60(52)30-33-10-8-31(9-11-33)7-6-21-55-46(64)34-18-24-59(25-19-34)26-23-53-40(61)17-13-32-12-15-37-38(28-32)36-16-14-35(56-47(65)49(2,3)4)29-39(36)43(63)42(37)62/h8-12,14-16,28-29,34H,5,18-27,30,50-52H2,1-4H3,(H,53,61)(H,55,64)(H,56,65)(H,54,57,58)
InChIKeyJJBIXNPTBPPESL-UHFFFAOYSA-N
XLogP4.19
TPSA243.79 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.13
LogP ≤ 54.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-(2-formamidoethyl)piperidine-4-carboxamide
CID 168958625
N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide
CID 168958590
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
N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 168959503
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]ethyl]piperidine-4-carboxylic acid
CID 82260369
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
1-[4-(2,2-dimethylpropanoylamino)benzoyl]-N-propylpiperidine-4-carboxamide
CID 20973017
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903728
5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168959120
2,2-dimethyl-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 7687770

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide (CID 168958830) is N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide is CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CCNC(=O)C3CCN(CCNC(=O)C#Cc4ccc5c(c4)-c4ccc(NC(=O)C(C)(C)C)cc4C(=O)C5=O)CC3)cc2)n1.
What is the InChIKey of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide?
The InChIKey is JJBIXNPTBPPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N11O5S/c1-5-27-66-48-57-44(54-22-20-50)41(51)45(58-48)60(52)30-33-10-8-31(9-11-33)7-6-21-55-46(64)34-18-24-59(25-19-34)26-23-53-40(61)17-13-32-12-15-37-38(28-32)36-16-14-35(56-47(65)49(2,3)4)29-39(36)43(63)42(37)62/h8-12,14-16,28-29,34H,5,18-27,30,50-52H2,1-4H3,(H,53,61)(H,55,64)(H,56,65)(H,54,57,58).
What are the key properties of N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide?
N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 912.13 g/mol, XLogP of 4.19, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]-1-[2-[3-[7-(2,2-dimethylpropanoylamino)-9,10-dioxophenanthren-3-yl]prop-2-ynoylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 168958830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).