2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C22H21N5O2 — CID 113194862

IUPAC2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCCc2c[nH]c3ccccc23)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C22H21N5O2/c1-14-25-20(23-11-10-15-13-24-18-8-4-2-6-16(15)18)12-21(26-14)27-19-9-5-3-7-17(19)22(28)29/h2-9,12-13,24H,10-11H2,1H3,(H,28,29)(H2,23,25,26,27)
InChIKeyQNBKZLCJFCQEQI-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.36
Rot. Bonds7

About 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194862) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194862
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCCc2c[nH]c3ccccc23)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C22H21N5O2/c1-14-25-20(23-11-10-15-13-24-18-8-4-2-6-16(15)18)12-21(26-14)27-19-9-5-3-7-17(19)22(28)29/h2-9,12-13,24H,10-11H2,1H3,(H,28,29)(H2,23,25,26,27)
InChIKeyQNBKZLCJFCQEQI-UHFFFAOYSA-N
XLogP4.36
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363650
4-N-(3,4-difluorophenyl)-6-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874867
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
N-(2,6-dimethylphenyl)-6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372692
3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367329
N-cyclopentyl-6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109363292
6-[2-(1H-indol-3-yl)ethylamino]-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369044
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112870723
6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine
CID 5016812
5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
CID 170655458

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194862) is 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCCc2c[nH]c3ccccc23)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is QNBKZLCJFCQEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-25-20(23-11-10-15-13-24-18-8-4-2-6-16(15)18)12-21(26-14)27-19-9-5-3-7-17(19)22(28)29/h2-9,12-13,24H,10-11H2,1H3,(H,28,29)(H2,23,25,26,27).
What are the key properties of 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).