2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C40H49FN8O2 — CID 166819057

About 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166819057) has the molecular formula C40H49FN8O2 and a molecular weight of 692.88 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166819057
• Molecular Formula: C40H49FN8O2
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.40
• IUPAC Name: 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cc(F)cc4c2N(C)CCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C40H49FN8O2/c1-6-35(50)49-20-19-48(23-30(49)11-14-42)39-32-13-18-47(34-22-29(41)21-28-9-7-17-46(5)38(28)34)24-33(32)37(36-26(2)12-15-43-27(36)3)40(44-39)51-25-31-10-8-16-45(31)4/h6,12,15,21-22,30-31H,1,7-11,13,16-20,23-25H2,2-5H3/t30-,31-/m0/s1
• InChIKey: WFTIGFCNBGPKOF-CONSDPRKSA-N
• XLogP: 5.43
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166819057) is 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)c(-c3c(C)ccnc3C)c3c2CCN(c2cc(F)cc4c2N(C)CCC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is WFTIGFCNBGPKOF-CONSDPRKSA-N. The full InChI is InChI=1S/C40H49FN8O2/c1-6-35(50)49-20-19-48(23-30(49)11-14-42)39-32-13-18-47(34-22-29(41)21-28-9-7-17-46(5)38(28)34)24-33(32)37(36-26(2)12-15-43-27(36)3)40(44-39)51-25-31-10-8-16-45(31)4/h6,12,15,21-22,30-31H,1,7-11,13,16-20,23-25H2,2-5H3/t30-,31-/m0/s1.

What are the key properties of 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 692.88 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-6-(6-fluoro-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).