1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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

C98H104Cl3F6N21O6 — CID 161494060

About 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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 (PubChem CID 161494060) has the molecular formula C98H104Cl3F6N21O6 and a molecular weight of 1892.40 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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
• PubChem CID: 161494060
• Molecular Formula: C98H104Cl3F6N21O6
• Molecular Weight: 1892.40 g/mol
• Exact Mass: 1889.74
• IUPAC Name: 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3CC)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC4CCN3C4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H34ClF2N7O2.C33H36ClF2N7O2.C32H34ClF2N7O2/c1-20(35)32(44)43-13-12-42(17-24(43)15-37-2)31-25-9-11-41(28-5-3-4-22-6-7-26(36)30(34)29(22)28)18-27(25)38-33(39-31)45-19-23-14-21-8-10-40(23)16-21;1-20(2)42-13-10-23(42)19-45-33-38-27-18-40(28-7-5-6-22-8-9-26(36)30(34)29(22)28)12-11-25(27)31(39-33)41-14-15-43(32(44)21(3)35)24(17-41)16-37-4;1-4-39-12-10-22(39)19-44-32-37-26-18-40(27-7-5-6-21-8-9-25(35)29(33)28(21)27)13-11-24(26)30(38-32)41-14-15-42(31(43)20(2)34)23(17-41)16-36-3/h3-7,21,23-24H,1,8-19H2;5-9,20,23-24H,3,10-19H2,1-2H3;5-9,22-23H,2,4,10-19H2,1H3/t21?,23-,24-;23?,24-;22?,23-/m000/s1
• InChIKey: WFYWJDWGXYODLW-MISNRNJVSA-N
• XLogP: 15.02
• TPSA: 208.20 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.40
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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?

The IUPAC name of 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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 (CID 161494060) is 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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.

What is the SMILES notation for 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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?

The canonical SMILES for 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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 is [C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OCC3CCN3CC)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC4CCN3C4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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?

The InChIKey is WFYWJDWGXYODLW-MISNRNJVSA-N. The full InChI is InChI=1S/C33H34ClF2N7O2.C33H36ClF2N7O2.C32H34ClF2N7O2/c1-20(35)32(44)43-13-12-42(17-24(43)15-37-2)31-25-9-11-41(28-5-3-4-22-6-7-26(36)30(34)29(22)28)18-27(25)38-33(39-31)45-19-23-14-21-8-10-40(23)16-21;1-20(2)42-13-10-23(42)19-45-33-38-27-18-40(28-7-5-6-22-8-9-26(36)30(34)29(22)28)12-11-25(27)31(39-33)41-14-15-43(32(44)21(3)35)24(17-41)16-37-4;1-4-39-12-10-22(39)19-44-32-37-26-18-40(27-7-5-6-21-8-9-25(35)29(33)28(21)27)13-11-24(26)30(38-32)41-14-15-42(31(43)20(2)34)23(17-41)16-36-3/h3-7,21,23-24H,1,8-19H2;5-9,20,23-24H,3,10-19H2,1-2H3;5-9,22-23H,2,4,10-19H2,1H3/t21?,23-,24-;23?,24-;22?,23-/m000/s1.

What are the key properties of 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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 has a molecular weight of 1892.40 g/mol, XLogP of 15.02, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-ethylazetidin-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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-propan-2-ylazetidin-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 is sourced from PubChem (CID 161494060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).