2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C30H36FN7O3 — CID 166818725

IUPAC2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H36FN7O3/c1-20(31)29(39)38-15-14-37(17-21(38)8-11-32)28-23-9-13-36(26-6-3-7-27-24(26)10-16-40-27)18-25(23)33-30(34-28)41-19-22-5-4-12-35(22)2/h3,6-7,21-22H,1,4-5,8-10,12-19H2,2H3/t21-,22-/m0/s1
InChIKeyHASWVOIBPOAJPB-VXKWHMMOSA-N
MW561.66 g/mol
LogP2.86
Rot. Bonds7

About 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166818725) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166818725
Molecular FormulaC30H36FN7O3
Molecular Weight561.66 g/mol
Exact Mass561.29
IUPAC Name2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H36FN7O3/c1-20(31)29(39)38-15-14-37(17-21(38)8-11-32)28-23-9-13-36(26-6-3-7-27-24(26)10-16-40-27)18-25(23)33-30(34-28)41-19-22-5-4-12-35(22)2/h3,6-7,21-22H,1,4-5,8-10,12-19H2,2H3/t21-,22-/m0/s1
InChIKeyHASWVOIBPOAJPB-VXKWHMMOSA-N
XLogP2.86
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166818725) is 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCO4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is HASWVOIBPOAJPB-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-20(31)29(39)38-15-14-37(17-21(38)8-11-32)28-23-9-13-36(26-6-3-7-27-24(26)10-16-40-27)18-25(23)33-30(34-28)41-19-22-5-4-12-35(22)2/h3,6-7,21-22H,1,4-5,8-10,12-19H2,2H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 561.66 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(2,3-dihydro-1-benzofuran-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).