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

C26H33ClN6O3 — CID 91607981

IUPAC1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCOC(C)(c4ccc(Cl)cc4)C3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H33ClN6O3/c1-17(2)33-15-21-22(24(33)35)28-25(31-11-9-30(10-12-31)18(3)34)29-23(21)32-13-14-36-26(4,16-32)19-5-7-20(27)8-6-19/h5-8,15,17,35H,9-14,16H2,1-4H3
InChIKeyPPJNTTANSGIBCX-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.79
Rot. Bonds4

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

1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91607981) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91607981
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCOC(C)(c4ccc(Cl)cc4)C3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H33ClN6O3/c1-17(2)33-15-21-22(24(33)35)28-25(31-11-9-30(10-12-31)18(3)34)29-23(21)32-13-14-36-26(4,16-32)19-5-7-20(27)8-6-19/h5-8,15,17,35H,9-14,16H2,1-4H3
InChIKeyPPJNTTANSGIBCX-UHFFFAOYSA-N
XLogP3.79
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-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-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90795616
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
4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90844132
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-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91228698
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-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90994264
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-[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-[7-hydroxy-4-[isoquinolin-3-ylmethyl(propan-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91397533
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91607981) is 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N3CCOC(C)(c4ccc(Cl)cc4)C3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is PPJNTTANSGIBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-17(2)33-15-21-22(24(33)35)28-25(31-11-9-30(10-12-31)18(3)34)29-23(21)32-13-14-36-26(4,16-32)19-5-7-20(27)8-6-19/h5-8,15,17,35H,9-14,16H2,1-4H3.
What are the key properties of 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 513.04 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91607981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).