N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H34FN5O8 — CID 171672075

IUPACN'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCCN(Cc1ccco1)Cc1c(-c2ccc(F)cc2)nc2ncccn12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H26FN5O.C6H8O7/c1-27(2)12-5-13-28(16-20-6-3-15-30-20)17-21-22(18-7-9-19(24)10-8-18)26-23-25-11-4-14-29(21)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-11,14-15H,5,12-13,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKTSHKSWVVOLOPM-UHFFFAOYSA-N
MW599.62 g/mol
LogP2.83
Rot. Bonds14

About N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672075) has the molecular formula C29H34FN5O8 and a molecular weight of 599.62 g/mol. Its IUPAC name is N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672075
Molecular FormulaC29H34FN5O8
Molecular Weight599.62 g/mol
Exact Mass599.24
IUPAC NameN'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCCN(Cc1ccco1)Cc1c(-c2ccc(F)cc2)nc2ncccn12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H26FN5O.C6H8O7/c1-27(2)12-5-13-28(16-20-6-3-15-30-20)17-21-22(18-7-9-19(24)10-8-18)26-23-25-11-4-14-29(21)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-11,14-15H,5,12-13,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKTSHKSWVVOLOPM-UHFFFAOYSA-N
XLogP2.83
TPSA181.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.62
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672075) is N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCCN(Cc1ccco1)Cc1c(-c2ccc(F)cc2)nc2ncccn12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KTSHKSWVVOLOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C6H8O7/c1-27(2)12-5-13-28(16-20-6-3-15-30-20)17-21-22(18-7-9-19(24)10-8-18)26-23-25-11-4-14-29(21)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-11,14-15H,5,12-13,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 599.62 g/mol, XLogP of 2.83, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N'-(furan-2-ylmethyl)-N,N-dimethylpropane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).