2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile

C102H110BrClF3N23O6 — CID 146478332

About 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile (PubChem CID 146478332) has the molecular formula C102H110BrClF3N23O6 and a molecular weight of 1926.51 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146478332
• Molecular Formula: C102H110BrClF3N23O6
• Molecular Weight: 1926.51 g/mol
• Exact Mass: 1923.78
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)COCN1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8ccc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11Cc%11ccccc%11)nc%10N%10CCN(C(=O)C(=C)F)[C@@H](CC#N)C%10)C9)c9c(C)cccc89)CN7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)nccc5c4)CN3C)nc3c2CCN(c2nccc4cccc(Br)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C102H110BrClF3N23O6/c1-63-13-10-18-80-79(20-21-88(90(63)80)122-36-27-81-85(55-122)113-100(134-59-76-17-12-35-121(76)49-67-14-8-7-9-15-67)117-95(81)126-41-43-129(98(131)65(3)106)74(53-126)23-31-109)72-47-78(120(6)51-72)61-136-101-114-86-56-123(37-28-82(86)96(118-101)127-42-44-130(99(132)66(4)107)75(54-127)24-32-110)89-48-70(45-69-26-33-111-93(104)92(69)89)71-46-77(119(5)50-71)60-135-102-115-87-57-124(97-91-68(25-34-112-97)16-11-19-84(91)103)38-29-83(87)94(116-102)125-39-40-128(62-133-58-64(2)105)73(52-125)22-30-108/h7-11,13-16,18-21,25-26,33-34,45,48,71-78H,2-4,12,17,22-24,27-29,35-44,46-47,49-62H2,1,5-6H3/t71?,72?,73-,74-,75-,76-,77-,78-/m0/s1
• InChIKey: KFIIENFOJSKOLF-ZTZXSZPRSA-N
• XLogP: 14.19
• TPSA: 284.43 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.51
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile (CID 146478332) is 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile is C=C(F)COCN1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CC(c8ccc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11Cc%11ccccc%11)nc%10N%10CCN(C(=O)C(=C)F)[C@@H](CC#N)C%10)C9)c9c(C)cccc89)CN7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)nccc5c4)CN3C)nc3c2CCN(c2nccc4cccc(Br)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile?

The InChIKey is KFIIENFOJSKOLF-ZTZXSZPRSA-N. The full InChI is InChI=1S/C102H110BrClF3N23O6/c1-63-13-10-18-80-79(20-21-88(90(63)80)122-36-27-81-85(55-122)113-100(134-59-76-17-12-35-121(76)49-67-14-8-7-9-15-67)117-95(81)126-41-43-129(98(131)65(3)106)74(53-126)23-31-109)72-47-78(120(6)51-72)61-136-101-114-86-56-123(37-28-82(86)96(118-101)127-42-44-130(99(132)66(4)107)75(54-127)24-32-110)89-48-70(45-69-26-33-111-93(104)92(69)89)71-46-77(119(5)50-71)60-135-102-115-87-57-124(97-91-68(25-34-112-97)16-11-19-84(91)103)38-29-83(87)94(116-102)125-39-40-128(62-133-58-64(2)105)73(52-125)22-30-108/h7-11,13-16,18-21,25-26,33-34,45,48,71-78H,2-4,12,17,22-24,27-29,35-44,46-47,49-62H2,1,5-6H3/t71?,72?,73-,74-,75-,76-,77-,78-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile has a molecular weight of 1926.51 g/mol, XLogP of 14.19, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[8-[2-[[(2S)-4-[4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-chloroisoquinolin-6-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-bromoisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoxymethyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).