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

C96H106FN21O6 — CID 146531163

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

2-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146531163) has the molecular formula C96H106FN21O6 and a molecular weight of 1669.04 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146531163
• Molecular Formula: C96H106FN21O6
• Molecular Weight: 1669.04 g/mol
• Exact Mass: 1667.86
• IUPAC Name: 2-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7[C@H](F)C(c8cc(N9CCc%10c(nc(OC[C@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c9ccccc9c8)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5ccccc5c4)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C(CC#N)C1
• InChI: InChI=1S/C96H106FN21O6/c1-7-87(119)113-40-45-118(70(52-113)29-35-100)93-78-32-37-110(83-26-16-21-62-18-10-13-23-73(62)83)56-82(78)103-96(106-93)123-60-72-48-67(51-108(72)5)65-46-63-19-11-14-24-74(63)84(49-65)111-38-30-77-81(57-111)102-95(105-92(77)115-42-44-117(89(121)9-3)69(54-115)28-34-99)124-61-86-90(97)79(55-109(86)6)66-47-64-20-12-15-25-75(64)85(50-66)112-39-31-76-80(58-112)101-94(122-59-71-22-17-36-107(71)4)104-91(76)114-41-43-116(88(120)8-2)68(53-114)27-33-98/h7-16,18-21,23-26,46-47,49-50,67-72,79,86,90H,1-3,17,22,27-32,36-45,48,51-61H2,4-6H3/t67?,68-,69-,70?,71+,72-,79?,86+,90+/m0/s1
• InChIKey: RTTRQZGPXXYCRL-ZGMLMNJASA-N
• XLogP: 10.71
• TPSA: 266.49 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.04
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146531163) is 2-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7[C@H](F)C(c8cc(N9CCc%10c(nc(OC[C@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c9ccccc9c8)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5ccccc5c4)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C(CC#N)C1.

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

The InChIKey is RTTRQZGPXXYCRL-ZGMLMNJASA-N. The full InChI is InChI=1S/C96H106FN21O6/c1-7-87(119)113-40-45-118(70(52-113)29-35-100)93-78-32-37-110(83-26-16-21-62-18-10-13-23-73(62)83)56-82(78)103-96(106-93)123-60-72-48-67(51-108(72)5)65-46-63-19-11-14-24-74(63)84(49-65)111-38-30-77-81(57-111)102-95(105-92(77)115-42-44-117(89(121)9-3)69(54-115)28-34-99)124-61-86-90(97)79(55-109(86)6)66-47-64-20-12-15-25-75(64)85(50-66)112-39-31-76-80(58-112)101-94(122-59-71-22-17-36-107(71)4)104-91(76)114-41-43-116(88(120)8-2)68(53-114)27-33-98/h7-16,18-21,23-26,46-47,49-50,67-72,79,86,90H,1-3,17,22,27-32,36-45,48,51-61H2,4-6H3/t67?,68-,69-,70?,71+,72-,79?,86+,90+/m0/s1.

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

2-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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 1669.04 g/mol, XLogP of 10.71, 23 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2R,3R)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-[(5S)-5-[[4-[2-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]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 146531163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).