1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C94H105Cl2F7N22O6 — CID 158160375

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158160375) has the molecular formula C94H105Cl2F7N22O6 and a molecular weight of 1842.91 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158160375
• Molecular Formula: C94H105Cl2F7N22O6
• Molecular Weight: 1842.91 g/mol
• Exact Mass: 1840.79
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CCF)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H36ClF2N7O2.C33H38FN7O2.C28H31ClF4N8O2/c1-22(36)32(44)43-17-16-42(19-25(43)18-37-2)31-26-11-14-41(29-10-4-7-23-6-3-9-27(34)30(23)29)20-28(26)38-33(39-31)45-21-24-8-5-13-40(24)15-12-35;1-22-8-5-9-24-10-6-12-29(30(22)24)39-15-13-27-28(20-39)36-33(43-21-25-11-7-14-38(25)4)37-31(27)40-16-17-41(32(42)23(2)34)26(19-40)18-35-3;1-17(30)26(42)41-10-9-40(14-19(41)11-34-2)25-20-6-8-39(23-13-35-12-21(29)24(23)28(31,32)33)15-22(20)36-27(37-25)43-16-18-5-4-7-38(18)3/h3-4,6-7,9-10,24-25H,1,5,8,11-21H2;5-6,8-10,12,25-26H,2,7,11,13-21H2,1,4H3;12-13,18-19H,1,4-11,14-16H2,3H3/t24-,25-;25-,26-;18-,19-/m000/s1
• InChIKey: FWEUKKMXHLCXGN-BTCXBUFTSA-N
• XLogP: 13.47
• TPSA: 221.09 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.91
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158160375) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CCF)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FWEUKKMXHLCXGN-BTCXBUFTSA-N. The full InChI is InChI=1S/C33H36ClF2N7O2.C33H38FN7O2.C28H31ClF4N8O2/c1-22(36)32(44)43-17-16-42(19-25(43)18-37-2)31-26-11-14-41(29-10-4-7-23-6-3-9-27(34)30(23)29)20-28(26)38-33(39-31)45-21-24-8-5-13-40(24)15-12-35;1-22-8-5-9-24-10-6-12-29(30(22)24)39-15-13-27-28(20-39)36-33(43-21-25-11-7-14-38(25)4)37-31(27)40-16-17-41(32(42)23(2)34)26(19-40)18-35-3;1-17(30)26(42)41-10-9-40(14-19(41)11-34-2)25-20-6-8-39(23-13-35-12-21(29)24(23)28(31,32)33)15-22(20)36-27(37-25)43-16-18-5-4-7-38(18)3/h3-4,6-7,9-10,24-25H,1,5,8,11-21H2;5-6,8-10,12,25-26H,2,7,11,13-21H2,1,4H3;12-13,18-19H,1,4-11,14-16H2,3H3/t24-,25-;25-,26-;18-,19-/m000/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1842.91 g/mol, XLogP of 13.47, 23 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[5-chloro-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]-2-fluoroprop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158160375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).