2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C58H63F9N14O5 — CID 146517766

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

2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146517766) has the molecular formula C58H63F9N14O5 and a molecular weight of 1207.22 g/mol. Its IUPAC name is 2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-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-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146517766
• Molecular Formula: C58H63F9N14O5
• Molecular Weight: 1207.22 g/mol
• Exact Mass: 1206.50
• IUPAC Name: 2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-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]3C[C@H](F)CN3C)nc3c2CCN(c2cc(O[C@@H]4C[C@H](COc5nc6c(c(N7CCN(C(=O)C=C)C(CC#N)C7)n5)CCN(c5cccc(F)c5C(F)(F)F)C6)N(C)C4)cc(F)c2C(F)(F)F)C3)CC1CC#N
• InChI: InChI=1S/C58H63F9N14O5/c1-5-49(82)80-20-18-78(27-35(80)10-14-68)53-41-12-16-76(47-9-7-8-43(60)51(47)57(62,63)64)30-45(41)70-56(73-53)85-33-38-23-40(29-75(38)4)86-39-24-44(61)52(58(65,66)67)48(25-39)77-17-13-42-46(31-77)71-55(84-32-37-22-34(59)26-74(37)3)72-54(42)79-19-21-81(50(83)6-2)36(28-79)11-15-69/h5-9,24-25,34-38,40H,1-2,10-13,16-23,26-33H2,3-4H3/t34-,35?,36?,37+,38+,40+/m0/s1
• InChIKey: RVBXWKOILQZOAW-PHIQIZAHSA-N
• XLogP: 6.89
• TPSA: 186.89 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.22
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-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-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146517766) is 2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-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-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-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-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-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]3C[C@H](F)CN3C)nc3c2CCN(c2cc(O[C@@H]4C[C@H](COc5nc6c(c(N7CCN(C(=O)C=C)C(CC#N)C7)n5)CCN(c5cccc(F)c5C(F)(F)F)C6)N(C)C4)cc(F)c2C(F)(F)F)C3)CC1CC#N.

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

The InChIKey is RVBXWKOILQZOAW-PHIQIZAHSA-N. The full InChI is InChI=1S/C58H63F9N14O5/c1-5-49(82)80-20-18-78(27-35(80)10-14-68)53-41-12-16-76(47-9-7-8-43(60)51(47)57(62,63)64)30-45(41)70-56(73-53)85-33-38-23-40(29-75(38)4)86-39-24-44(61)52(58(65,66)67)48(25-39)77-17-13-42-46(31-77)71-55(84-32-37-22-34(59)26-74(37)3)72-54(42)79-19-21-81(50(83)6-2)36(28-79)11-15-69/h5-9,24-25,34-38,40H,1-2,10-13,16-23,26-33H2,3-4H3/t34-,35?,36?,37+,38+,40+/m0/s1.

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

2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1207.22 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R,4R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146517766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).