2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

C97H118F3N21O8 — CID 146478323

About 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146478323) has the molecular formula C97H118F3N21O8 and a molecular weight of 1763.14 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146478323
• Molecular Formula: C97H118F3N21O8
• Molecular Weight: 1763.14 g/mol
• Exact Mass: 1761.94
• IUPAC Name: 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C=C(CO)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/COC)[C@@H](CC#N)C6)C5)c(C)c4C)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C97H118F3N21O8/c1-61-15-12-19-84(64(61)4)113-35-27-78-81(54-113)104-96(109-92(78)118-40-43-121(73(53-118)26-33-103)93(125)63(3)57-122)129-60-76-47-70(50-112(76)9)77-21-22-85(66(6)65(77)5)114-36-28-79-82(55-114)105-95(108-90(79)116-38-41-119(71(51-116)24-31-101)87(123)20-14-44-126-10)128-59-75-46-69(49-111(75)8)68-45-67-17-11-16-62(2)89(67)86(48-68)115-37-29-80-83(56-115)106-94(127-58-74-18-13-34-110(74)7)107-91(80)117-39-42-120(72(52-117)25-32-102)88(124)23-30-97(98,99)100/h11-12,14-17,19-23,30,45,48,69-76,122H,3,13,18,24-29,34-44,46-47,49-60H2,1-2,4-10H3/b20-14+,30-23+/t69?,70?,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: WCHVARYNCHLPBQ-KYZHUJGCSA-N
• XLogP: 10.31
• TPSA: 295.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.14
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
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-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 146478323) is 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is C=C(CO)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(c8cc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)C9)c9c(C)cccc9c8)CN7C)nc6N6CCN(C(=O)/C=C/COC)[C@@H](CC#N)C6)C5)c(C)c4C)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N.

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

The InChIKey is WCHVARYNCHLPBQ-KYZHUJGCSA-N. The full InChI is InChI=1S/C97H118F3N21O8/c1-61-15-12-19-84(64(61)4)113-35-27-78-81(54-113)104-96(109-92(78)118-40-43-121(73(53-118)26-33-103)93(125)63(3)57-122)129-60-76-47-70(50-112(76)9)77-21-22-85(66(6)65(77)5)114-36-28-79-82(55-114)105-95(108-90(79)116-38-41-119(71(51-116)24-31-101)87(123)20-14-44-126-10)128-59-75-46-69(49-111(75)8)68-45-67-17-11-16-62(2)89(67)86(48-68)115-37-29-80-83(56-115)106-94(127-58-74-18-13-34-110(74)7)107-91(80)117-39-42-120(72(52-117)25-32-102)88(124)23-30-97(98,99)100/h11-12,14-17,19-23,30,45,48,69-76,122H,3,13,18,24-29,34-44,46-47,49-60H2,1-2,4-10H3/b20-14+,30-23+/t69?,70?,71-,72-,73-,74-,75-,76-/m0/s1.

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

2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1763.14 g/mol, XLogP of 10.31, 26 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2,3-dimethylphenyl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).