ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone

C16H25N5O — CID 144655013

IUPACethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone
SMILESCC.Cc1ncc2ccn(CC(=O)N3CCN(C)CC3)c2n1
InChIInChI=1S/C14H19N5O.C2H6/c1-11-15-9-12-3-4-19(14(12)16-11)10-13(20)18-7-5-17(2)6-8-18;1-2/h3-4,9H,5-8,10H2,1-2H3;1-2H3
InChIKeySMCYCFIIGLXNIJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.54
Rot. Bonds2

About ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone

ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone (PubChem CID 144655013) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone
PubChem CID144655013
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Nameethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone
SMILESCC.Cc1ncc2ccn(CC(=O)N3CCN(C)CC3)c2n1
InChIInChI=1S/C14H19N5O.C2H6/c1-11-15-9-12-3-4-19(14(12)16-11)10-13(20)18-7-5-17(2)6-8-18;1-2/h3-4,9H,5-8,10H2,1-2H3;1-2H3
InChIKeySMCYCFIIGLXNIJ-UHFFFAOYSA-N
XLogP1.54
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-pyrrolidin-1-ylethanone
CID 144654976
2-(6-methylindol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 116546775
2-(6-chloroindol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 39036168
2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-piperidin-1-ylethanone
CID 141178949
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 59564336
2-indol-1-yl-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]acetamide
CID 166210562
2-(3-aminopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 54594517
2-indol-1-yl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 163309039
2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66401569
1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone
CID 71483305
2-[3-methyl-5-(1-methyl-1,2,4-triazol-3-yl)indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 170299562
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone?
The IUPAC name of ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone (CID 144655013) is ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone.
What is the SMILES notation for ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone?
The canonical SMILES for ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone is CC.Cc1ncc2ccn(CC(=O)N3CCN(C)CC3)c2n1.
What is the InChIKey of ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone?
The InChIKey is SMCYCFIIGLXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.C2H6/c1-11-15-9-12-3-4-19(14(12)16-11)10-13(20)18-7-5-17(2)6-8-18;1-2/h3-4,9H,5-8,10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone?
ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone has a molecular weight of 303.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone is sourced from PubChem (CID 144655013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).