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

C26H22N4O2 — CID 135380540

IUPAC2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid
SMILESCc1c(CCNc2cc(-c3cc4c(C(=O)O)cccc4[nH]3)ncn2)ccc2ccccc12
InChIInChI=1S/C26H22N4O2/c1-16-17(9-10-18-5-2-3-6-19(16)18)11-12-27-25-14-23(28-15-29-25)24-13-21-20(26(31)32)7-4-8-22(21)30-24/h2-10,13-15,30H,11-12H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyXEGLUZOUSYJIJH-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.44
Rot. Bonds6

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

2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid (PubChem CID 135380540) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid
PubChem CID135380540
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid
SMILESCc1c(CCNc2cc(-c3cc4c(C(=O)O)cccc4[nH]3)ncn2)ccc2ccccc12
InChIInChI=1S/C26H22N4O2/c1-16-17(9-10-18-5-2-3-6-19(16)18)11-12-27-25-14-23(28-15-29-25)24-13-21-20(26(31)32)7-4-8-22(21)30-24/h2-10,13-15,30H,11-12H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyXEGLUZOUSYJIJH-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid?
The IUPAC name of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid (CID 135380540) is 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid is Cc1c(CCNc2cc(-c3cc4c(C(=O)O)cccc4[nH]3)ncn2)ccc2ccccc12.
What is the InChIKey of 2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid?
The InChIKey is XEGLUZOUSYJIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-16-17(9-10-18-5-2-3-6-19(16)18)11-12-27-25-14-23(28-15-29-25)24-13-21-20(26(31)32)7-4-8-22(21)30-24/h2-10,13-15,30H,11-12H2,1H3,(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-4-carboxylic acid?
2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-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-4-carboxylic acid is sourced from PubChem (CID 135380540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).