2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid

C26H22N4O2 — CID 151355705

IUPAC2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
SMILESCc1c(CCNc2cc(-c3cc4ccc(C(=O)O)cc4[nH]3)ncn2)ccc2ccccc12
InChIInChI=1S/C26H22N4O2/c1-16-17(6-7-18-4-2-3-5-21(16)18)10-11-27-25-14-23(28-15-29-25)24-12-19-8-9-20(26(31)32)13-22(19)30-24/h2-9,12-15,30H,10-11H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyONKRKPUOVMWOBG-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.44
Rot. Bonds6

About 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid

2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid (PubChem CID 151355705) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
PubChem CID151355705
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
SMILESCc1c(CCNc2cc(-c3cc4ccc(C(=O)O)cc4[nH]3)ncn2)ccc2ccccc12
InChIInChI=1S/C26H22N4O2/c1-16-17(6-7-18-4-2-3-5-21(16)18)10-11-27-25-14-23(28-15-29-25)24-12-19-8-9-20(26(31)32)13-22(19)30-24/h2-9,12-15,30H,10-11H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyONKRKPUOVMWOBG-UHFFFAOYSA-N
XLogP5.44
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
Pyrrolo[2,3-d]pyrimidine derivative 19
CID 72193305
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The IUPAC name of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid (CID 151355705) is 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid is Cc1c(CCNc2cc(-c3cc4ccc(C(=O)O)cc4[nH]3)ncn2)ccc2ccccc12.
What is the InChIKey of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The InChIKey is ONKRKPUOVMWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-16-17(6-7-18-4-2-3-5-21(16)18)10-11-27-25-14-23(28-15-29-25)24-12-19-8-9-20(26(31)32)13-22(19)30-24/h2-9,12-15,30H,10-11H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 151355705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).