2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C33H41N11O — CID 139997551

IUPAC2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1cc(N(C)C)c2cc(Nc3nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)nc(N4CCN(CCO)CC4)n3)ccc2n1
InChIInChI=1S/C33H41N11O/c1-21-17-29(41(3)4)25-19-23(7-9-27(25)34-21)36-31-38-32(40-33(39-31)44-13-11-43(12-14-44)15-16-45)37-24-8-10-28-26(20-24)30(42(5)6)18-22(2)35-28/h7-10,17-20,45H,11-16H2,1-6H3,(H2,36,37,38,39,40)
InChIKeyNLOFGLGEYPBJAF-UHFFFAOYSA-N
MW607.77 g/mol
LogP4.32
Rot. Bonds9

About 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 139997551) has the molecular formula C33H41N11O and a molecular weight of 607.77 g/mol. Its IUPAC name is 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID139997551
Molecular FormulaC33H41N11O
Molecular Weight607.77 g/mol
Exact Mass607.35
IUPAC Name2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1cc(N(C)C)c2cc(Nc3nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)nc(N4CCN(CCO)CC4)n3)ccc2n1
InChIInChI=1S/C33H41N11O/c1-21-17-29(41(3)4)25-19-23(7-9-27(25)34-21)36-31-38-32(40-33(39-31)44-13-11-43(12-14-44)15-16-45)37-24-8-10-28-26(20-24)30(42(5)6)18-22(2)35-28/h7-10,17-20,45H,11-16H2,1-6H3,(H2,36,37,38,39,40)
InChIKeyNLOFGLGEYPBJAF-UHFFFAOYSA-N
XLogP4.32
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

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6-N-[2-[4-[4-(dimethylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-2-N,2-N-dimethyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 171981470
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2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 139997551) is 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1cc(N(C)C)c2cc(Nc3nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)nc(N4CCN(CCO)CC4)n3)ccc2n1.
What is the InChIKey of 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is NLOFGLGEYPBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N11O/c1-21-17-29(41(3)4)25-19-23(7-9-27(25)34-21)36-31-38-32(40-33(39-31)44-13-11-43(12-14-44)15-16-45)37-24-8-10-28-26(20-24)30(42(5)6)18-22(2)35-28/h7-10,17-20,45H,11-16H2,1-6H3,(H2,36,37,38,39,40).
What are the key properties of 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 607.77 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 139997551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).