2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide

C33H60N12O6 — CID 19909972

IUPAC2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN(CC(=O)NCCC)c1nc(N(CC(=O)NCCC)CC(=O)NCCC)nc(N(CC(=O)NCCC)CC(=O)NCCC)n1
InChIInChI=1S/C33H60N12O6/c1-7-13-34-25(46)19-43(20-26(47)35-14-8-2)31-40-32(44(21-27(48)36-15-9-3)22-28(49)37-16-10-4)42-33(41-31)45(23-29(50)38-17-11-5)24-30(51)39-18-12-6/h7-24H2,1-6H3,(H,34,46)(H,35,47)(H,36,48)(H,37,49)(H,38,50)(H,39,51)
InChIKeySNLQJESMCPZVDC-UHFFFAOYSA-N
MW720.92 g/mol
LogP-0.55
Rot. Bonds27

About 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide

2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide (PubChem CID 19909972) has the molecular formula C33H60N12O6 and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide
PubChem CID19909972
Molecular FormulaC33H60N12O6
Molecular Weight720.92 g/mol
Exact Mass720.48
IUPAC Name2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN(CC(=O)NCCC)c1nc(N(CC(=O)NCCC)CC(=O)NCCC)nc(N(CC(=O)NCCC)CC(=O)NCCC)n1
InChIInChI=1S/C33H60N12O6/c1-7-13-34-25(46)19-43(20-26(47)35-14-8-2)31-40-32(44(21-27(48)36-15-9-3)22-28(49)37-16-10-4)42-33(41-31)45(23-29(50)38-17-11-5)24-30(51)39-18-12-6/h7-24H2,1-6H3,(H,34,46)(H,35,47)(H,36,48)(H,37,49)(H,38,50)(H,39,51)
InChIKeySNLQJESMCPZVDC-UHFFFAOYSA-N
XLogP-0.55
TPSA222.99 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylpropanamide
CID 2909387
2-{cyano[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]amino}-N,N-diethylpropanamide
CID 4518737
2-[[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylacetamide
CID 658241
2-[[4-(2-Acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetamide
CID 168282824
N~2~-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N~2~-cyano-N~1~-methylglycinamide
CID 972830
2-[[4-(dimethylamino)-6-[methyl(methylaminomethyl)amino]-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 176431628
2-[[4-[[acetyl(methyl)amino]methyl-methylamino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 176431629
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-propylacetamide
CID 19909970
3,3,4,5,5-Pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055533
3,3,4,5,5-Pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055534
3,3,4,5,5-Pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055535
3,3,5,5-Tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055536

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide (CID 19909972) is 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide is CCCNC(=O)CN(CC(=O)NCCC)c1nc(N(CC(=O)NCCC)CC(=O)NCCC)nc(N(CC(=O)NCCC)CC(=O)NCCC)n1.
What is the InChIKey of 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide?
The InChIKey is SNLQJESMCPZVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N12O6/c1-7-13-34-25(46)19-43(20-26(47)35-14-8-2)31-40-32(44(21-27(48)36-15-9-3)22-28(49)37-16-10-4)42-33(41-31)45(23-29(50)38-17-11-5)24-30(51)39-18-12-6/h7-24H2,1-6H3,(H,34,46)(H,35,47)(H,36,48)(H,37,49)(H,38,50)(H,39,51).
What are the key properties of 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide?
2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide has a molecular weight of 720.92 g/mol, XLogP of -0.55, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[bis[2-oxo-2-(propylamino)ethyl]amino]-1,3,5-triazin-2-yl]-[2-oxo-2-(propylamino)ethyl]amino]-N-propylacetamide is sourced from PubChem (CID 19909972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).