2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C98H110BrF6N21O6 — CID 146609773

About 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146609773) has the molecular formula C98H110BrF6N21O6 and a molecular weight of 1871.99 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146609773
• Molecular Formula: C98H110BrF6N21O6
• Molecular Weight: 1871.99 g/mol
• Exact Mass: 1869.80
• IUPAC Name: 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(c3ccc(Br)c5c(N6CCc7c(nc(OCC89CCCN8C(Cc8cccc(N%10CCc%11c(nc(OCC%12%13CCCN%12CCC%13)nc%11N%11CCN(C(=O)C(=C)F)[C@@H](CC#N)C%11)C%10)c8C(F)(F)F)CC9)nc7N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)C6)cccc35)CC4)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C98H110BrF6N21O6/c1-61-13-6-16-80(62(61)2)115-42-26-73-77(55-115)109-94(114-86(73)118-45-48-122(89(127)63(3)100)68(52-118)23-35-106)132-60-97-32-12-41-126(97)81(22-34-97)71-19-20-76(99)84-72(71)15-8-17-82(84)116-43-27-74-78(56-116)110-93(113-87(74)119-46-49-123(90(128)64(4)101)69(53-119)24-36-107)131-59-96-31-11-40-125(96)67(21-33-96)51-66-14-7-18-83(85(66)98(103,104)105)117-44-28-75-79(57-117)111-92(130-58-95-29-9-38-121(95)39-10-30-95)112-88(75)120-47-50-124(91(129)65(5)102)70(54-120)25-37-108/h6-8,13-20,67-70,81H,3-5,9-12,21-34,38-60H2,1-2H3/t67?,68-,69-,70-,81?,96?,97?/m0/s1
• InChIKey: PGCBSORHVKCFJY-AXADWEAUSA-N
• XLogP: 13.91
• TPSA: 266.49 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.99
LogP ≤ 5	13.91
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-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146609773) is 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(c3ccc(Br)c5c(N6CCc7c(nc(OCC89CCCN8C(Cc8cccc(N%10CCc%11c(nc(OCC%12%13CCCN%12CCC%13)nc%11N%11CCN(C(=O)C(=C)F)[C@@H](CC#N)C%11)C%10)c8C(F)(F)F)CC9)nc7N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)C6)cccc35)CC4)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is PGCBSORHVKCFJY-AXADWEAUSA-N. The full InChI is InChI=1S/C98H110BrF6N21O6/c1-61-13-6-16-80(62(61)2)115-42-26-73-77(55-115)109-94(114-86(73)118-45-48-122(89(127)63(3)100)68(52-118)23-35-106)132-60-97-32-12-41-126(97)81(22-34-97)71-19-20-76(99)84-72(71)15-8-17-82(84)116-43-27-74-78(56-116)110-93(113-87(74)119-46-49-123(90(128)64(4)101)69(53-119)24-36-107)131-59-96-31-11-40-125(96)67(21-33-96)51-66-14-7-18-83(85(66)98(103,104)105)117-44-28-75-79(57-117)111-92(130-58-95-29-9-38-121(95)39-10-30-95)112-88(75)120-47-50-124(91(129)65(5)102)70(54-120)25-37-108/h6-8,13-20,67-70,81H,3-5,9-12,21-34,38-60H2,1-2H3/t67?,68-,69-,70-,81?,96?,97?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 1871.99 g/mol, XLogP of 13.91, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[3-[4-bromo-5-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[3-[[3-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).