(E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide

C106H121ClN22O8 — CID 146517176

About (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide

(E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide (PubChem CID 146517176) has the molecular formula C106H121ClN22O8 and a molecular weight of 1866.73 g/mol. Its IUPAC name is (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide
• PubChem CID: 146517176
• Molecular Formula: C106H121ClN22O8
• Molecular Weight: 1866.73 g/mol
• Exact Mass: 1864.94
• IUPAC Name: (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide
• SMILES: Cc1cccc2cc(C3C[C@@H](COc4nc5c(c(N6CCN(C(=O)/C=C/CCl)[C@@H](CC#N)C6)n4)CCN(c4ccc(C6C[C@@H](COc7nc8c(c(N9CCN(C(=O)C%10=CC(=O)CC%10)[C@@H](CC#N)C9)n7)CCN(c7cccc9cccc(C)c79)C8)N(C)C6)c6cccc(C)c46)C5)N(C)C3)cc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)/C=C/C(=O)N(C)C)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C106H121ClN22O8/c1-67-15-9-18-70-19-12-23-91(97(67)70)121-42-34-85-88(61-121)111-106(116-102(85)126-47-50-129(78(60-126)33-40-110)103(134)72-25-26-82(130)54-72)137-66-81-53-75(57-120(81)8)83-27-28-92(99-69(3)17-11-22-84(83)99)122-43-35-86-89(62-122)112-105(115-100(86)124-45-48-127(76(58-124)31-38-108)95(132)24-13-37-107)136-65-80-52-74(56-119(80)7)73-51-71-20-10-16-68(2)98(71)93(55-73)123-44-36-87-90(63-123)113-104(135-64-79-21-14-41-118(79)6)114-101(87)125-46-49-128(77(59-125)32-39-109)96(133)30-29-94(131)117(4)5/h9-13,15-20,22-24,27-30,51,54-55,74-81H,14,21,25-26,31-37,41-50,52-53,56-66H2,1-8H3/b24-13+,30-29+/t74?,75?,76-,77-,78-,79-,80-,81-/m0/s1
• InChIKey: VWQWAGDFQVUQDD-YTCVHCETSA-N
• XLogP: 11.86
• TPSA: 303.87 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.73
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The IUPAC name of (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide (CID 146517176) is (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide.

What is the SMILES notation for (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The canonical SMILES for (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide is Cc1cccc2cc(C3C[C@@H](COc4nc5c(c(N6CCN(C(=O)/C=C/CCl)[C@@H](CC#N)C6)n4)CCN(c4ccc(C6C[C@@H](COc7nc8c(c(N9CCN(C(=O)C%10=CC(=O)CC%10)[C@@H](CC#N)C9)n7)CCN(c7cccc9cccc(C)c79)C8)N(C)C6)c6cccc(C)c46)C5)N(C)C3)cc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)/C=C/C(=O)N(C)C)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The InChIKey is VWQWAGDFQVUQDD-YTCVHCETSA-N. The full InChI is InChI=1S/C106H121ClN22O8/c1-67-15-9-18-70-19-12-23-91(97(67)70)121-42-34-85-88(61-121)111-106(116-102(85)126-47-50-129(78(60-126)33-40-110)103(134)72-25-26-82(130)54-72)137-66-81-53-75(57-120(81)8)83-27-28-92(99-69(3)17-11-22-84(83)99)122-43-35-86-89(62-122)112-105(115-100(86)124-45-48-127(76(58-124)31-38-108)95(132)24-13-37-107)136-65-80-52-74(56-119(80)7)73-51-71-20-10-16-68(2)98(71)93(55-73)123-44-36-87-90(63-123)113-104(135-64-79-21-14-41-118(79)6)114-101(87)125-46-49-128(77(59-125)32-39-109)96(133)30-29-94(131)117(4)5/h9-13,15-20,22-24,27-30,51,54-55,74-81H,14,21,25-26,31-37,41-50,52-53,56-66H2,1-8H3/b24-13+,30-29+/t74?,75?,76-,77-,78-,79-,80-,81-/m0/s1.

What are the key properties of (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

(E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide has a molecular weight of 1866.73 g/mol, XLogP of 11.86, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-4-[(E)-4-chlorobut-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-7-[4-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(3-oxocyclopentene-1-carbonyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide is sourced from PubChem (CID 146517176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).