5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C20H25N5O — CID 166394513

IUPAC5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1c[nH]c2ncnc(N3CCN(c4cccc(OC)c4)C(C)C3)c12
InChIInChI=1S/C20H25N5O/c1-4-15-11-21-19-18(15)20(23-13-22-19)24-8-9-25(14(2)12-24)16-6-5-7-17(10-16)26-3/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3,(H,21,22,23)
InChIKeyMNAGYJNOCQPMMH-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.24
Rot. Bonds4

About 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 166394513) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID166394513
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1c[nH]c2ncnc(N3CCN(c4cccc(OC)c4)C(C)C3)c12
InChIInChI=1S/C20H25N5O/c1-4-15-11-21-19-18(15)20(23-13-22-19)24-8-9-25(14(2)12-24)16-6-5-7-17(10-16)26-3/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3,(H,21,22,23)
InChIKeyMNAGYJNOCQPMMH-UHFFFAOYSA-N
XLogP3.24
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-4-(3-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167907366
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
5-ethyl-4-[4-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167867661
2-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
CID 167813431
5-ethyl-4-(3-propan-2-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167944927
5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167781154
5-ethyl-4-(3-methoxy-3-methylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167797899
5-ethyl-4-(3-ethyl-3-phenylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167869276

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 166394513) is 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCc1c[nH]c2ncnc(N3CCN(c4cccc(OC)c4)C(C)C3)c12.
What is the InChIKey of 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is MNAGYJNOCQPMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-4-15-11-21-19-18(15)20(23-13-22-19)24-8-9-25(14(2)12-24)16-6-5-7-17(10-16)26-3/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3,(H,21,22,23).
What are the key properties of 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 351.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 166394513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).