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

C30H36FN7O3 — CID 166056842

IUPAC2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2CCc4cc(F)c(O)cc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H36FN7O3/c1-3-28(40)38-12-11-35(15-21(38)8-9-32)29-23-16-37(26-7-6-20-13-24(31)27(39)14-22(20)26)17-25(23)33-30(34-29)41-18-36-10-4-5-19(36)2/h3,13-14,19,21,26,39H,1,4-8,10-12,15-18H2,2H3/t19?,21-,26?/m0/s1
InChIKeyKUBLRCFYSWTYSL-AHRWMNNESA-N
MW561.66 g/mol
LogP3.26
Rot. Bonds7

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

2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166056842) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-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-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID166056842
Molecular FormulaC30H36FN7O3
Molecular Weight561.66 g/mol
Exact Mass561.29
IUPAC Name2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2CCc4cc(F)c(O)cc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H36FN7O3/c1-3-28(40)38-12-11-35(15-21(38)8-9-32)29-23-16-37(26-7-6-20-13-24(31)27(39)14-22(20)26)17-25(23)33-30(34-29)41-18-36-10-4-5-19(36)2/h3,13-14,19,21,26,39H,1,4-8,10-12,15-18H2,2H3/t19?,21-,26?/m0/s1
InChIKeyKUBLRCFYSWTYSL-AHRWMNNESA-N
XLogP3.26
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-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-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-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-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166056842) is 2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-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-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-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-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C2CCc4cc(F)c(O)cc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is KUBLRCFYSWTYSL-AHRWMNNESA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-3-28(40)38-12-11-35(15-21(38)8-9-32)29-23-16-37(26-7-6-20-13-24(31)27(39)14-22(20)26)17-25(23)33-30(34-29)41-18-36-10-4-5-19(36)2/h3,13-14,19,21,26,39H,1,4-8,10-12,15-18H2,2H3/t19?,21-,26?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 561.66 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(5-fluoro-6-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166056842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).