2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H40FN7O3 — CID 153212936

About 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 153212936) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 153212936
• Molecular Formula: C31H40FN7O3
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.32
• IUPAC Name: 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@H](C)CCCN3C)nc3c2CCN(c2cccc(F)c2OC)C3)CC1CC#N
• InChI: InChI=1S/C31H40FN7O3/c1-5-28(40)39-17-16-38(18-22(39)11-13-33)30-23-12-15-37(26-10-6-9-24(32)29(26)41-4)19-25(23)34-31(35-30)42-20-27-21(2)8-7-14-36(27)3/h5-6,9-10,21-22,27H,1,7-8,11-12,14-20H2,2-4H3/t21-,22?,27-/m1/s1
• InChIKey: WMDPMSFZZJEXNL-ZJLZUVONSA-N
• XLogP: 3.41
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 153212936) is 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@H](C)CCCN3C)nc3c2CCN(c2cccc(F)c2OC)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is WMDPMSFZZJEXNL-ZJLZUVONSA-N. The full InChI is InChI=1S/C31H40FN7O3/c1-5-28(40)39-17-16-38(18-22(39)11-13-33)30-23-12-15-37(26-10-6-9-24(32)29(26)41-4)19-25(23)34-31(35-30)42-20-27-21(2)8-7-14-36(27)3/h5-6,9-10,21-22,27H,1,7-8,11-12,14-20H2,2-4H3/t21-,22?,27-/m1/s1.

What are the key properties of 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 577.71 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S,3R)-1,3-dimethylpiperidin-2-yl]methoxy]-7-(3-fluoro-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 153212936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).