1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C30H38FN7O2 — CID 140851362

IUPAC1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C=C
InChIInChI=1S/C30H38FN7O2/c1-6-28(39)38-13-12-37(17-24(38)15-32-4)29-25-10-11-36(27-9-7-8-20(2)21(27)3)18-26(25)33-30(34-29)40-19-23-14-22(31)16-35(23)5/h6-9,22-24H,1,10-19H2,2-3,5H3/t22-,23+,24+/m1/s1
InChIKeyMXWCDFJGZRITON-SGNDLWITSA-N
MW547.68 g/mol
LogP3.20
Rot. Bonds7

About 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851362) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID140851362
Molecular FormulaC30H38FN7O2
Molecular Weight547.68 g/mol
Exact Mass547.31
IUPAC Name1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C=C
InChIInChI=1S/C30H38FN7O2/c1-6-28(39)38-13-12-37(17-24(38)15-32-4)29-25-10-11-36(27-9-7-8-20(2)21(27)3)18-26(25)33-30(34-29)40-19-23-14-22(31)16-35(23)5/h6-9,22-24H,1,10-19H2,2-3,5H3/t22-,23+,24+/m1/s1
InChIKeyMXWCDFJGZRITON-SGNDLWITSA-N
XLogP3.20
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 140851362) is 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MXWCDFJGZRITON-SGNDLWITSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-6-28(39)38-13-12-37(17-24(38)15-32-4)29-25-10-11-36(27-9-7-8-20(2)21(27)3)18-26(25)33-30(34-29)40-19-23-14-22(31)16-35(23)5/h6-9,22-24H,1,10-19H2,2-3,5H3/t22-,23+,24+/m1/s1.
What are the key properties of 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 547.68 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).