4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid

C22H26N6O4S — CID 164621901

IUPAC4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIInChI=1S/C22H26N6O4S/c29-19(30)8-11-25-22(33)24-10-3-9-23-20-16(21(31)32)13-27-18(28-20)7-6-14-12-26-17-5-2-1-4-15(14)17/h1-2,4-5,12-13,26H,3,6-11H2,(H,29,30)(H,31,32)(H,23,27,28)(H2,24,25,33)
InChIKeyXZKJHCUXRYHRMJ-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.18
Rot. Bonds12

About 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid

4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 164621901) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID164621901
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIInChI=1S/C22H26N6O4S/c29-19(30)8-11-25-22(33)24-10-3-9-23-20-16(21(31)32)13-27-18(28-20)7-6-14-12-26-17-5-2-1-4-15(14)17/h1-2,4-5,12-13,26H,3,6-11H2,(H,29,30)(H,31,32)(H,23,27,28)(H2,24,25,33)
InChIKeyXZKJHCUXRYHRMJ-UHFFFAOYSA-N
XLogP2.18
TPSA152.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128758
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128761
2-[(4,6-dimethyl-2-pyridinyl)amino]-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128764
2-[(4-fluoro-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128765
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 155128769
2-[(6-fluoro-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128770
TG11-77 hydrochloride
CID 155526685
2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155537691
2-[(6-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155564759
bis((Z)-but-2-enedioic acid);N',N'-diethyl-N-(4-methyl-5H-pyrido[4,3-b]indol-1-yl)propane-1,3-diamine
CID 13938225
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide
CID 155135094

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid (CID 164621901) is 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O.
What is the InChIKey of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is XZKJHCUXRYHRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c29-19(30)8-11-25-22(33)24-10-3-9-23-20-16(21(31)32)13-27-18(28-20)7-6-14-12-26-17-5-2-1-4-15(14)17/h1-2,4-5,12-13,26H,3,6-11H2,(H,29,30)(H,31,32)(H,23,27,28)(H2,24,25,33).
What are the key properties of 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid?
4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 470.56 g/mol, XLogP of 2.18, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 164621901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).