6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one

C28H31N7O — CID 68987223

IUPAC6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC1CN(Cc2ccc(Nc3ncc4ccn(-c5ccc6c(c5)CCC(=O)N6)c4n3)cc2)CC(C)N1
InChIInChI=1S/C28H31N7O/c1-18-15-34(16-19(2)30-18)17-20-3-6-23(7-4-20)31-28-29-14-22-11-12-35(27(22)33-28)24-8-9-25-21(13-24)5-10-26(36)32-25/h3-4,6-9,11-14,18-19,30H,5,10,15-17H2,1-2H3,(H,32,36)(H,29,31,33)
InChIKeyVAVFPENJFDYELW-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.23
Rot. Bonds5

About 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 68987223) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID68987223
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC1CN(Cc2ccc(Nc3ncc4ccn(-c5ccc6c(c5)CCC(=O)N6)c4n3)cc2)CC(C)N1
InChIInChI=1S/C28H31N7O/c1-18-15-34(16-19(2)30-18)17-20-3-6-23(7-4-20)31-28-29-14-22-11-12-35(27(22)33-28)24-8-9-25-21(13-24)5-10-26(36)32-25/h3-4,6-9,11-14,18-19,30H,5,10,15-17H2,1-2H3,(H,32,36)(H,29,31,33)
InChIKeyVAVFPENJFDYELW-UHFFFAOYSA-N
XLogP4.23
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67109851
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70985874
CID 163556476
CID 163556476
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70986023
8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91186907
N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166642383
7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 96669721
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927
6-(2,6-dichlorophenyl)-2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395672

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one (CID 68987223) is 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one is CC1CN(Cc2ccc(Nc3ncc4ccn(-c5ccc6c(c5)CCC(=O)N6)c4n3)cc2)CC(C)N1.
What is the InChIKey of 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VAVFPENJFDYELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-18-15-34(16-19(2)30-18)17-20-3-6-23(7-4-20)31-28-29-14-22-11-12-35(27(22)33-28)24-8-9-25-21(13-24)5-10-26(36)32-25/h3-4,6-9,11-14,18-19,30H,5,10,15-17H2,1-2H3,(H,32,36)(H,29,31,33).
What are the key properties of 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 481.60 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 68987223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).