1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H37FN6O3 — CID 156843292

IUPAC1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(O)ccc2F)C3)C[C@H]1C
InChIInChI=1S/C28H37FN6O3/c1-5-26(37)34-12-19(3)35(13-18(34)2)27-23-15-33(14-20-11-22(36)8-9-24(20)29)16-25(23)30-28(31-27)38-17-21-7-6-10-32(21)4/h5,8-9,11,18-19,21,36H,1,6-7,10,12-17H2,2-4H3/t18-,19+,21+/m1/s1
InChIKeyRBDFEMVPWWSDBZ-DYXWJJEUSA-N
MW524.64 g/mol
LogP2.92
Rot. Bonds7

About 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843292) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID156843292
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(O)ccc2F)C3)C[C@H]1C
InChIInChI=1S/C28H37FN6O3/c1-5-26(37)34-12-19(3)35(13-18(34)2)27-23-15-33(14-20-11-22(36)8-9-24(20)29)16-25(23)30-28(31-27)38-17-21-7-6-10-32(21)4/h5,8-9,11,18-19,21,36H,1,6-7,10,12-17H2,2-4H3/t18-,19+,21+/m1/s1
InChIKeyRBDFEMVPWWSDBZ-DYXWJJEUSA-N
XLogP2.92
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156843292) is 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(O)ccc2F)C3)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RBDFEMVPWWSDBZ-DYXWJJEUSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-5-26(37)34-12-19(3)35(13-18(34)2)27-23-15-33(14-20-11-22(36)8-9-24(20)29)16-25(23)30-28(31-27)38-17-21-7-6-10-32(21)4/h5,8-9,11,18-19,21,36H,1,6-7,10,12-17H2,2-4H3/t18-,19+,21+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 524.64 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-[(2-fluoro-5-hydroxyphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).