4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one

C30H33N7O2 — CID 53234499

IUPAC4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC2CC(n3cc(-c4ccc5c(c4)OC(c4ccccn4)CC5)c4c(N)ncnc43)C2)CC1=O
InChIInChI=1S/C30H33N7O2/c1-35-10-11-36(17-27(35)38)15-19-12-22(13-19)37-16-23(28-29(31)33-18-34-30(28)37)21-6-5-20-7-8-25(39-26(20)14-21)24-4-2-3-9-32-24/h2-6,9,14,16,18-19,22,25H,7-8,10-13,15,17H2,1H3,(H2,31,33,34)
InChIKeyWNKDWFNWCAHYJJ-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.87
Rot. Bonds5

About 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one

4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one (PubChem CID 53234499) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one
PubChem CID53234499
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC2CC(n3cc(-c4ccc5c(c4)OC(c4ccccn4)CC5)c4c(N)ncnc43)C2)CC1=O
InChIInChI=1S/C30H33N7O2/c1-35-10-11-36(17-27(35)38)15-19-12-22(13-19)37-16-23(28-29(31)33-18-34-30(28)37)21-6-5-20-7-8-25(39-26(20)14-21)24-4-2-3-9-32-24/h2-6,9,14,16,18-19,22,25H,7-8,10-13,15,17H2,1H3,(H2,31,33,34)
InChIKeyWNKDWFNWCAHYJJ-UHFFFAOYSA-N
XLogP3.87
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one with MolForge

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Related Compounds

7-[3-[[(1R,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclobutyl]-5-[2-(oxolan-2-yl)-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 53234653
4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one
CID 86673570
7-[3-[(dimethylamino)methyl]cyclobutyl]-5-(2-pyridin-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 66676822
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156817017
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816520
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 174472431
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035992
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 157199343
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 127034464
3-[4-amino-5-[(2S)-2-[(2S)-oxolan-2-yl]-3,4-dihydro-2H-chromen-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)cyclobutan-1-ol
CID 70976007
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156817160
5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155526960

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one (CID 53234499) is 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one is CN1CCN(CC2CC(n3cc(-c4ccc5c(c4)OC(c4ccccn4)CC5)c4c(N)ncnc43)C2)CC1=O.
What is the InChIKey of 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is WNKDWFNWCAHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-35-10-11-36(17-27(35)38)15-19-12-22(13-19)37-16-23(28-29(31)33-18-34-30(28)37)21-6-5-20-7-8-25(39-26(20)14-21)24-4-2-3-9-32-24/h2-6,9,14,16,18-19,22,25H,7-8,10-13,15,17H2,1H3,(H2,31,33,34).
What are the key properties of 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one?
4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 523.64 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-amino-5-(2-pyridin-2-yl-3,4-dihydro-2H-chromen-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 53234499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).