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

C64H70F2N14O5 — CID 146531092

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

2-[4-[2-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146531092) has the molecular formula C64H70F2N14O5 and a molecular weight of 1153.35 g/mol. Its IUPAC name is 2-[4-[2-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-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-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146531092
• Molecular Formula: C64H70F2N14O5
• Molecular Weight: 1153.35 g/mol
• Exact Mass: 1152.56
• IUPAC Name: 2-[4-[2-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-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]3COC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(F)(F)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C64H70F2N14O5/c1-5-58(81)79-30-28-77(33-43(79)20-24-67)60-52-23-27-76(36-54(52)69-62(71-60)84-38-45-32-64(65,66)41-74(45)4)56-19-18-50(48-15-9-10-16-49(48)56)57-37-73(3)46(39-83-57)40-85-63-70-53-35-75(55-17-11-13-42-12-7-8-14-47(42)55)26-22-51(53)61(72-63)78-29-31-80(59(82)6-2)44(34-78)21-25-68/h5-19,43-46,57H,1-2,20-23,26-41H2,3-4H3/t43-,44?,45-,46+,57?/m0/s1
• InChIKey: ITNUWOYMWIZMFT-UKXTVNHWSA-N
• XLogP: 7.10
• TPSA: 186.89 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.35
LogP ≤ 5	7.10
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-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-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-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146531092) is 2-[4-[2-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-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-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-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-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-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]3COC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(F)(F)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

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

The InChIKey is ITNUWOYMWIZMFT-UKXTVNHWSA-N. The full InChI is InChI=1S/C64H70F2N14O5/c1-5-58(81)79-30-28-77(33-43(79)20-24-67)60-52-23-27-76(36-54(52)69-62(71-60)84-38-45-32-64(65,66)41-74(45)4)56-19-18-50(48-15-9-10-16-49(48)56)57-37-73(3)46(39-83-57)40-85-63-70-53-35-75(55-17-11-13-42-12-7-8-14-47(42)55)26-22-51(53)61(72-63)78-29-31-80(59(82)6-2)44(34-78)21-25-68/h5-19,43-46,57H,1-2,20-23,26-41H2,3-4H3/t43-,44?,45-,46+,57?/m0/s1.

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

2-[4-[2-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1153.35 g/mol, XLogP of 7.10, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(3R)-6-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).