1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone

C29H33N7O — CID 155427910

IUPAC1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc4c(-c5cnc(C)nc5)cn(C5CCNCC5)c4n3)CC2)cc1
InChIInChI=1S/C29H33N7O/c1-20(37)22-3-5-24(6-4-22)34-13-15-35(16-14-34)28-8-7-26-27(23-17-31-21(2)32-18-23)19-36(29(26)33-28)25-9-11-30-12-10-25/h3-8,17-19,25,30H,9-16H2,1-2H3
InChIKeyJCEPCPLRCXXCKF-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone (PubChem CID 155427910) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone
PubChem CID155427910
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc4c(-c5cnc(C)nc5)cn(C5CCNCC5)c4n3)CC2)cc1
InChIInChI=1S/C29H33N7O/c1-20(37)22-3-5-24(6-4-22)34-13-15-35(16-14-34)28-8-7-26-27(23-17-31-21(2)32-18-23)19-36(29(26)33-28)25-9-11-30-12-10-25/h3-8,17-19,25,30H,9-16H2,1-2H3
InChIKeyJCEPCPLRCXXCKF-UHFFFAOYSA-N
XLogP4.26
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
CID 139425851
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139416119
1-[4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 171335167
6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415735
4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid
CID 139415665
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
1-(6-methyl-3-pyridinyl)ethanone;piperazine;1-(6-piperazin-1-yl-3-pyridinyl)ethanone
CID 160768600
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]ethanone
CID 158231096
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone (CID 155427910) is 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ccc4c(-c5cnc(C)nc5)cn(C5CCNCC5)c4n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is JCEPCPLRCXXCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-20(37)22-3-5-24(6-4-22)34-13-15-35(16-14-34)28-8-7-26-27(23-17-31-21(2)32-18-23)19-36(29(26)33-28)25-9-11-30-12-10-25/h3-8,17-19,25,30H,9-16H2,1-2H3.
What are the key properties of 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 495.63 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 155427910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).