1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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

C86H99F12N23O6 — CID 159482024

About 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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 159482024) has the molecular formula C86H99F12N23O6 and a molecular weight of 1778.87 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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 Name: 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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: 159482024
• Molecular Formula: C86H99F12N23O6
• Molecular Weight: 1778.87 g/mol
• Exact Mass: 1777.80
• IUPAC Name: 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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]3CCCN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C29H34F4N8O2.C29H33F4N7O2.C28H32F4N8O2/c1-5-25(42)41-9-8-40(15-20(41)11-34-3)27-21-6-7-39(24-13-35-12-22(30)26(24)29(31,32)33)16-23(21)36-28(37-27)43-17-19-10-18(2)14-38(19)4;1-4-25(41)40-14-13-39(16-20(40)15-34-2)27-21-10-12-38(24-9-5-8-22(30)26(24)29(31,32)33)17-23(21)35-28(36-27)42-18-19-7-6-11-37(19)3;1-4-24(41)40-11-10-39(15-19(40)12-33-2)26-20-7-9-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-18-6-5-8-37(18)3/h5,12-13,18-20H,1,6-11,14-17H2,2,4H3;4-5,8-9,19-20H,1,6-7,10-18H2,3H3;4,13-14,18-19H,1,5-12,15-17H2,3H3/t18-,19+,20+;19-,20+;18-,19-/m110/s1
• InChIKey: LXCSZHSQPOMUFJ-OQPYJJGXSA-N
• XLogP: 10.41
• TPSA: 233.98 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.87
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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 159482024) is 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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]3CCCN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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 LXCSZHSQPOMUFJ-OQPYJJGXSA-N. The full InChI is InChI=1S/C29H34F4N8O2.C29H33F4N7O2.C28H32F4N8O2/c1-5-25(42)41-9-8-40(15-20(41)11-34-3)27-21-6-7-39(24-13-35-12-22(30)26(24)29(31,32)33)16-23(21)36-28(37-27)43-17-19-10-18(2)14-38(19)4;1-4-25(41)40-14-13-39(16-20(40)15-34-2)27-21-10-12-38(24-9-5-8-22(30)26(24)29(31,32)33)17-23(21)35-28(36-27)42-18-19-7-6-11-37(19)3;1-4-24(41)40-11-10-39(15-19(40)12-33-2)26-20-7-9-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-18-6-5-8-37(18)3/h5,12-13,18-20H,1,6-11,14-17H2,2,4H3;4-5,8-9,19-20H,1,6-7,10-18H2,3H3;4,13-14,18-19H,1,5-12,15-17H2,3H3/t18-,19+,20+;19-,20+;18-,19-/m110/s1.

What are the key properties of 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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 1778.87 g/mol, XLogP of 10.41, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-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 159482024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).