2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H28FN7O2 — CID 158803429

IUPAC2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)CCN1C(=O)C(=C)F
InChIInChI=1S/C21H28FN7O2/c1-14(22)20(30)29-8-7-28(12-16(29)9-23-2)19-17-10-24-11-18(17)25-21(26-19)31-13-15-5-4-6-27(15)3/h15-16,24H,1,4-13H2,3H3/t15-,16-/m0/s1
InChIKeyWZLXISWERGLZHG-HOTGVXAUSA-N
MW429.50 g/mol
LogP0.97
Rot. Bonds6

About 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158803429) has the molecular formula C21H28FN7O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID158803429
Molecular FormulaC21H28FN7O2
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Name2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)CCN1C(=O)C(=C)F
InChIInChI=1S/C21H28FN7O2/c1-14(22)20(30)29-8-7-28(12-16(29)9-23-2)19-17-10-24-11-18(17)25-21(26-19)31-13-15-5-4-6-27(15)3/h15-16,24H,1,4-13H2,3H3/t15-,16-/m0/s1
InChIKeyWZLXISWERGLZHG-HOTGVXAUSA-N
XLogP0.97
TPSA78.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158803429) is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)CCN1C(=O)C(=C)F.
What is the InChIKey of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WZLXISWERGLZHG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28FN7O2/c1-14(22)20(30)29-8-7-28(12-16(29)9-23-2)19-17-10-24-11-18(17)25-21(26-19)31-13-15-5-4-6-27(15)3/h15-16,24H,1,4-13H2,3H3/t15-,16-/m0/s1.
What are the key properties of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 429.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158803429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).