(2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile

C96H108BrN21O7 — CID 146531036

About (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile

(2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile (PubChem CID 146531036) has the molecular formula C96H108BrN21O7 and a molecular weight of 1747.96 g/mol. Its IUPAC name is (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile.

Molecular Properties

• Compound Name: (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile
• PubChem CID: 146531036
• Molecular Formula: C96H108BrN21O7
• Molecular Weight: 1747.96 g/mol
• Exact Mass: 1745.79
• IUPAC Name: (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c9c(OC)cccc9c8)CN7C)nc6N6CCN(C(O)C=C)C[C@@H]6C#N)C5)c5ccccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(Br)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C96H108BrN21O7/c1-8-86(119)113-37-42-118(73(49-100)54-113)93-77-30-35-111(83-47-64(43-62-17-11-12-22-74(62)83)66-45-71(108(5)50-66)59-124-95-101-79-55-110(82-24-14-19-61-18-13-23-78(97)89(61)82)34-28-75(79)91(105-95)114-38-40-116(87(120)9-2)68(52-114)26-31-98)56-81(77)103-96(106-93)125-60-72-46-67(51-109(72)6)65-44-63-20-15-25-85(122-7)90(63)84(48-65)112-36-29-76-80(57-112)102-94(123-58-70-21-16-33-107(70)4)104-92(76)115-39-41-117(88(121)10-3)69(53-115)27-32-99/h8-15,17-20,22-25,43-44,47-48,66-73,86,119H,1-3,16,21,26-30,33-42,45-46,50-60H2,4-7H3/t66?,67?,68-,69-,70-,71-,72-,73-,86?/m0/s1
• InChIKey: CNKTVSIERAPMRP-ZWXBJEACSA-N
• XLogP: 10.93
• TPSA: 278.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.96
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile?

The IUPAC name of (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile (CID 146531036) is (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile.

What is the SMILES notation for (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile?

The canonical SMILES for (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c9c(OC)cccc9c8)CN7C)nc6N6CCN(C(O)C=C)C[C@@H]6C#N)C5)c5ccccc5c4)CN3C)nc3c2CCN(c2cccc4cccc(Br)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is CNKTVSIERAPMRP-ZWXBJEACSA-N. The full InChI is InChI=1S/C96H108BrN21O7/c1-8-86(119)113-37-42-118(73(49-100)54-113)93-77-30-35-111(83-47-64(43-62-17-11-12-22-74(62)83)66-45-71(108(5)50-66)59-124-95-101-79-55-110(82-24-14-19-61-18-13-23-78(97)89(61)82)34-28-75(79)91(105-95)114-38-40-116(87(120)9-2)68(52-114)26-31-98)56-81(77)103-96(106-93)125-60-72-46-67(51-109(72)6)65-44-63-20-15-25-85(122-7)90(63)84(48-65)112-36-29-76-80(57-112)102-94(123-58-70-21-16-33-107(70)4)104-92(76)115-39-41-117(88(121)10-3)69(53-115)27-32-99/h8-15,17-20,22-25,43-44,47-48,66-73,86,119H,1-3,16,21,26-30,33-42,45-46,50-60H2,4-7H3/t66?,67?,68-,69-,70-,71-,72-,73-,86?/m0/s1.

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

(2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile has a molecular weight of 1747.96 g/mol, XLogP of 10.93, 24 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[7-[3-[(5S)-5-[[7-(8-bromonaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methoxynaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-(1-hydroxyprop-2-enyl)piperazine-2-carbonitrile is sourced from PubChem (CID 146531036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).