2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C71H77F2N15O4 — CID 146478434

About 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146478434) has the molecular formula C71H77F2N15O4 and a molecular weight of 1242.49 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146478434
• Molecular Formula: C71H77F2N15O4
• Molecular Weight: 1242.49 g/mol
• Exact Mass: 1241.63
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(c6cc(N7CCc8c(nc(OC[C@@H]9CCCN9C)nc8N8CCN(C(=O)/C=C/c9cccnc9)[C@@H](CC#N)C8)C7)c7ccccc7c6)CN5C)nc4N4CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C71H77F2N15O4/c1-47-10-6-13-49-14-7-17-62(67(47)49)83-30-24-58-60(43-83)77-71(80-68(58)86-33-35-88(54(42-86)23-27-75)66(90)21-19-64(72)73)92-46-56-37-52(40-82(56)3)51-36-50-12-4-5-16-57(50)63(38-51)84-31-25-59-61(44-84)78-70(91-45-55-15-9-29-81(55)2)79-69(59)85-32-34-87(53(41-85)22-26-74)65(89)20-18-48-11-8-28-76-39-48/h4-8,10-14,16-21,28,36,38-39,52-56,64H,9,15,22-25,29-35,37,40-46H2,1-3H3/b20-18+,21-19+/t52?,53-,54-,55-,56-/m0/s1
• InChIKey: DBIIBOCTVSUWTM-IGKIXYTISA-N
• XLogP: 9.14
• TPSA: 190.55 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.49
LogP ≤ 5	9.14
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-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 146478434) is 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(c6cc(N7CCc8c(nc(OC[C@@H]9CCCN9C)nc8N8CCN(C(=O)/C=C/c9cccnc9)[C@@H](CC#N)C8)C7)c7ccccc7c6)CN5C)nc4N4CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is DBIIBOCTVSUWTM-IGKIXYTISA-N. The full InChI is InChI=1S/C71H77F2N15O4/c1-47-10-6-13-49-14-7-17-62(67(47)49)83-30-24-58-60(43-83)77-71(80-68(58)86-33-35-88(54(42-86)23-27-75)66(90)21-19-64(72)73)92-46-56-37-52(40-82(56)3)51-36-50-12-4-5-16-57(50)63(38-51)84-31-25-59-61(44-84)78-70(91-45-55-15-9-29-81(55)2)79-69(59)85-32-34-87(53(41-85)22-26-74)65(89)20-18-48-11-8-28-76-39-48/h4-8,10-14,16-21,28,36,38-39,52-56,64H,9,15,22-25,29-35,37,40-46H2,1-3H3/b20-18+,21-19+/t52?,53-,54-,55-,56-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1242.49 g/mol, XLogP of 9.14, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).