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

C22H29FN6O2 — CID 158803430

IUPAC2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)CCN1C(=O)C(=C)F
InChIInChI=1S/C22H29FN6O2/c1-15(23)21(30)29-11-10-28(13-17(29)12-24-2)20-18-7-4-8-19(18)25-22(26-20)31-14-16-6-5-9-27(16)3/h16-17H,1,4-14H2,3H3/t16-,17-/m0/s1
InChIKeyNPWXBTSVEZIGNT-IRXDYDNUSA-N
MW428.51 g/mol
LogP1.86
Rot. Bonds6

About 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158803430) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID158803430
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)CCN1C(=O)C(=C)F
InChIInChI=1S/C22H29FN6O2/c1-15(23)21(30)29-11-10-28(13-17(29)12-24-2)20-18-7-4-8-19(18)25-22(26-20)31-14-16-6-5-9-27(16)3/h16-17H,1,4-14H2,3H3/t16-,17-/m0/s1
InChIKeyNPWXBTSVEZIGNT-IRXDYDNUSA-N
XLogP1.86
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopenta[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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158803430) is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[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-cyclopenta[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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NPWXBTSVEZIGNT-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-15(23)21(30)29-11-10-28(13-17(29)12-24-2)20-18-7-4-8-19(18)25-22(26-20)31-14-16-6-5-9-27(16)3/h16-17H,1,4-14H2,3H3/t16-,17-/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-cyclopenta[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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 428.51 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158803430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).