7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid

C22H27N5O3 — CID 22025243

IUPAC7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cccc(Oc3ccnc(N4CCN(C(C)(C)C)CC4)n3)c21
InChIInChI=1S/C22H27N5O3/c1-22(2,3)27-12-10-26(11-13-27)21-23-9-8-18(24-21)30-17-7-5-6-15-14-16(20(28)29)25(4)19(15)17/h5-9,14H,10-13H2,1-4H3,(H,28,29)
InChIKeyWWGGABPCVKRVMH-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.38
Rot. Bonds4

About 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid

7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid (PubChem CID 22025243) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
PubChem CID22025243
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cccc(Oc3ccnc(N4CCN(C(C)(C)C)CC4)n3)c21
InChIInChI=1S/C22H27N5O3/c1-22(2,3)27-12-10-26(11-13-27)21-23-9-8-18(24-21)30-17-7-5-6-15-14-16(20(28)29)25(4)19(15)17/h5-9,14H,10-13H2,1-4H3,(H,28,29)
InChIKeyWWGGABPCVKRVMH-UHFFFAOYSA-N
XLogP3.38
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
The IUPAC name of 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid (CID 22025243) is 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
The canonical SMILES for 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cccc(Oc3ccnc(N4CCN(C(C)(C)C)CC4)n3)c21.
What is the InChIKey of 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
The InChIKey is WWGGABPCVKRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,3)27-12-10-26(11-13-27)21-23-9-8-18(24-21)30-17-7-5-6-15-14-16(20(28)29)25(4)19(15)17/h5-9,14H,10-13H2,1-4H3,(H,28,29).
What are the key properties of 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 22025243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).