4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

C21H21N5O2 — CID 25032775

IUPAC4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21
InChIInChI=1S/C21H21N5O2/c1-27-12-11-26-14-18(17-7-4-9-22-20(17)26)19-8-10-23-21(25-19)24-15-5-3-6-16(13-15)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyONMSPIWZLKOTRF-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.89
Rot. Bonds7

About 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 25032775) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID25032775
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21
InChIInChI=1S/C21H21N5O2/c1-27-12-11-26-14-18(17-7-4-9-22-20(17)26)19-8-10-23-21(25-19)24-15-5-3-6-16(13-15)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyONMSPIWZLKOTRF-UHFFFAOYSA-N
XLogP3.89
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (CID 25032775) is 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21.
What is the InChIKey of 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is ONMSPIWZLKOTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-27-12-11-26-14-18(17-7-4-9-22-20(17)26)19-8-10-23-21(25-19)24-15-5-3-6-16(13-15)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 375.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 25032775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).