1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C25H34N6O2 — CID 91228698

IUPAC1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCC(Nc1nc(N2CCN(C(C)=O)CC2)nc2c(O)n(C(C)C)cc12)c1ccc(C)cc1
InChIInChI=1S/C25H34N6O2/c1-6-21(19-9-7-17(4)8-10-19)26-23-20-15-31(16(2)3)24(33)22(20)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,15-16,21,33H,6,11-14H2,1-5H3,(H,26,27,28)
InChIKeyDDUBPLFKCVANRC-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91228698) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91228698
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCC(Nc1nc(N2CCN(C(C)=O)CC2)nc2c(O)n(C(C)C)cc12)c1ccc(C)cc1
InChIInChI=1S/C25H34N6O2/c1-6-21(19-9-7-17(4)8-10-19)26-23-20-15-31(16(2)3)24(33)22(20)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,15-16,21,33H,6,11-14H2,1-5H3,(H,26,27,28)
InChIKeyDDUBPLFKCVANRC-UHFFFAOYSA-N
XLogP4.26
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90782463
1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90994264
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-6-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91369852
1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90934913
1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91431003
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
1-[4-[4-[[(1R)-1-(4-ethoxy-2-fluorophenyl)ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91104228
1-[4-[7-hydroxy-4-[(8-methylquinolin-6-yl)methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91566814
1-[4-[7-hydroxy-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91238119
1-[4-[7-hydroxy-4-[methyl-[(7-methylisoquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91492865
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 91518831
4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90844132

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91228698) is 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CCC(Nc1nc(N2CCN(C(C)=O)CC2)nc2c(O)n(C(C)C)cc12)c1ccc(C)cc1.
What is the InChIKey of 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is DDUBPLFKCVANRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-6-21(19-9-7-17(4)8-10-19)26-23-20-15-31(16(2)3)24(33)22(20)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,15-16,21,33H,6,11-14H2,1-5H3,(H,26,27,28).
What are the key properties of 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 450.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91228698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).