2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C28H32FN7O4 — CID 156204898

IUPAC2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COC2=NC3=C(CN(C3)C(=O)C4=C(C=CC=C4F)O)C(=N2)N5CCN([C@H](C5)CC#N)C(=O)C=C
InChIInChI=1S/C28H32FN7O4/c1-3-24(38)36-13-12-34(14-18(36)9-10-30)26-20-15-35(27(39)25-21(29)7-4-8-23(25)37)16-22(20)31-28(32-26)40-17-19-6-5-11-33(19)2/h3-4,7-8,18-19,37H,1,5-6,9,11-17H2,2H3/t18-,19-/m0/s1
InChIKeyBATCZVXEZYEQSF-OALUTQOASA-N
MW549.60 g/mol
LogP2.00
Rot. Bonds7

About 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156204898) has the molecular formula C28H32FN7O4 and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156204898
Molecular FormulaC28H32FN7O4
Molecular Weight549.60 g/mol
Exact Mass549.25
IUPAC Name2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COC2=NC3=C(CN(C3)C(=O)C4=C(C=CC=C4F)O)C(=N2)N5CCN([C@H](C5)CC#N)C(=O)C=C
InChIInChI=1S/C28H32FN7O4/c1-3-24(38)36-13-12-34(14-18(36)9-10-30)26-20-15-35(27(39)25-21(29)7-4-8-23(25)37)16-22(20)31-28(32-26)40-17-19-6-5-11-33(19)2/h3-4,7-8,18-19,37H,1,5-6,9,11-17H2,2H3/t18-,19-/m0/s1
InChIKeyBATCZVXEZYEQSF-OALUTQOASA-N
XLogP2.00
TPSA126.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity993

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156204898) is 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is CN1CCC[C@H]1COC2=NC3=C(CN(C3)C(=O)C4=C(C=CC=C4F)O)C(=N2)N5CCN([C@H](C5)CC#N)C(=O)C=C.
What is the InChIKey of 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is BATCZVXEZYEQSF-OALUTQOASA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-3-24(38)36-13-12-34(14-18(36)9-10-30)26-20-15-35(27(39)25-21(29)7-4-8-23(25)37)16-22(20)31-28(32-26)40-17-19-6-5-11-33(19)2/h3-4,7-8,18-19,37H,1,5-6,9,11-17H2,2H3/t18-,19-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 549.60 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(2-fluoro-6-hydroxybenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156204898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).