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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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).