2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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

C96H105F2N21O8 — CID 146478387

About 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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 146478387) has the molecular formula C96H105F2N21O8 and a molecular weight of 1719.03 g/mol. Its IUPAC name is 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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: 146478387
• Molecular Formula: C96H105F2N21O8
• Molecular Weight: 1719.03 g/mol
• Exact Mass: 1717.84
• IUPAC Name: 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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]7COC(c8ccc(N9CCc%10c(nc(OC[C@@H]%11CC(F)(F)CN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c9ccccc89)CN7C)nc6N6CCN(C(=O)C=C)C(CC#N)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C96H105F2N21O8/c1-7-87(120)117-44-41-114(48-63(117)29-35-99)90-77-33-39-112(52-80(77)102-93(105-90)125-56-66-47-96(97,98)61-110(66)6)83-27-25-74(70-20-12-14-22-72(70)83)86-55-109(5)68(58-124-86)60-127-95-104-81-53-113(40-34-78(81)92(107-95)116-43-46-119(89(122)9-3)65(50-116)31-37-101)84-28-26-75(71-21-13-15-23-73(71)84)85-54-108(4)67(57-123-85)59-126-94-103-79-51-111(82-24-16-18-62-17-10-11-19-69(62)82)38-32-76(79)91(106-94)115-42-45-118(88(121)8-2)64(49-115)30-36-100/h7-28,63-68,85-86H,1-3,29-34,38-61H2,4-6H3/t63-,64?,65?,66-,67-,68+,85?,86?/m0/s1
• InChIKey: ICCZKDKUIYSGFF-MMHROHTMSA-N
• XLogP: 10.17
• TPSA: 284.95 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.03
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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 146478387) is 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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]7COC(c8ccc(N9CCc%10c(nc(OC[C@@H]%11CC(F)(F)CN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c9ccccc89)CN7C)nc6N6CCN(C(=O)C=C)C(CC#N)C6)C5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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 ICCZKDKUIYSGFF-MMHROHTMSA-N. The full InChI is InChI=1S/C96H105F2N21O8/c1-7-87(120)117-44-41-114(48-63(117)29-35-99)90-77-33-39-112(52-80(77)102-93(105-90)125-56-66-47-96(97,98)61-110(66)6)83-27-25-74(70-20-12-14-22-72(70)83)86-55-109(5)68(58-124-86)60-127-95-104-81-53-113(40-34-78(81)92(107-95)116-43-46-119(89(122)9-3)65(50-116)31-37-101)84-28-26-75(71-21-13-15-23-73(71)84)85-54-108(4)67(57-123-85)59-126-94-103-79-51-111(82-24-16-18-62-17-10-11-19-69(62)82)38-32-76(79)91(106-94)115-42-45-118(88(121)8-2)64(49-115)30-36-100/h7-28,63-68,85-86H,1-3,29-34,38-61H2,4-6H3/t63-,64?,65?,66-,67-,68+,85?,86?/m0/s1.

What are the key properties of 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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 1719.03 g/mol, XLogP of 10.17, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(3S)-6-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-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]-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 146478387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).