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

C31H38FN7O2 — CID 156843786

IUPAC2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCF)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H38FN7O2/c1-2-29(40)39-17-16-37(18-23(39)11-13-33)30-26-19-38(28-10-9-22-6-3-4-8-25(22)28)20-27(26)34-31(35-30)41-21-24-7-5-14-36(24)15-12-32/h2-4,6,8,23-24,28H,1,5,7,9-12,14-21H2/t23-,24-,28?/m0/s1
InChIKeyMJQUHRUDQIVVJC-IYXIMRLASA-N
MW559.69 g/mol
LogP3.41
Rot. Bonds9

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

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843786) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156843786
Molecular FormulaC31H38FN7O2
Molecular Weight559.69 g/mol
Exact Mass559.31
IUPAC Name2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCF)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H38FN7O2/c1-2-29(40)39-17-16-37(18-23(39)11-13-33)30-26-19-38(28-10-9-22-6-3-4-8-25(22)28)20-27(26)34-31(35-30)41-21-24-7-5-14-36(24)15-12-32/h2-4,6,8,23-24,28H,1,5,7,9-12,14-21H2/t23-,24-,28?/m0/s1
InChIKeyMJQUHRUDQIVVJC-IYXIMRLASA-N
XLogP3.41
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843786) is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-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-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCF)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is MJQUHRUDQIVVJC-IYXIMRLASA-N. The full InChI is InChI=1S/C31H38FN7O2/c1-2-29(40)39-17-16-37(18-23(39)11-13-33)30-26-19-38(28-10-9-22-6-3-4-8-25(22)28)20-27(26)34-31(35-30)41-21-24-7-5-14-36(24)15-12-32/h2-4,6,8,23-24,28H,1,5,7,9-12,14-21H2/t23-,24-,28?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 559.69 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).