2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile

C103H114Cl3F5N22O7 — CID 146609451

About 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146609451) has the molecular formula C103H114Cl3F5N22O7 and a molecular weight of 1973.54 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146609451
• Molecular Formula: C103H114Cl3F5N22O7
• Molecular Weight: 1973.54 g/mol
• Exact Mass: 1970.82
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C=C(COC)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/CN(C)CC(F)(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10cccc(Cl)c8%10)C9)N(C)C7)c7cccc(Cl)c57)C6)N(C)C4)cc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C103H114Cl3F5N22O7/c1-64(59-137-6)99(136)133-46-43-130(55-72(133)29-35-114)98-80-32-40-127(58-86(80)117-100(118-98)138-60-73-16-11-37-122(73)3)89-50-67(47-66-15-8-19-82(105)94(66)89)68-48-74(123(4)51-68)61-139-101-116-85-57-126(39-31-79(85)97(119-101)129-42-45-132(71(54-129)28-34-113)92(135)26-25-90(107)108)88-24-23-76(77-17-10-20-83(106)95(77)88)69-49-75(124(5)52-69)62-140-102-115-84-56-125(87-21-9-14-65-13-7-18-81(104)93(65)87)38-30-78(84)96(120-102)128-41-44-131(70(53-128)27-33-112)91(134)22-12-36-121(2)63-103(109,110)111/h7-10,12-15,17-26,47,50,68-75,90H,1,11,16,27-32,36-46,48-49,51-63H2,2-6H3/b22-12+,26-25+/t68?,69?,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: WOGNYHRGPYYLFS-FMIGBWFUSA-N
• XLogP: 14.24
• TPSA: 278.96 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.54
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
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-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 146609451) is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile is C=C(COC)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)/C=C/C(F)F)[C@@H](CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/CN(C)CC(F)(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10cccc(Cl)c8%10)C9)N(C)C7)c7cccc(Cl)c57)C6)N(C)C4)cc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WOGNYHRGPYYLFS-FMIGBWFUSA-N. The full InChI is InChI=1S/C103H114Cl3F5N22O7/c1-64(59-137-6)99(136)133-46-43-130(55-72(133)29-35-114)98-80-32-40-127(58-86(80)117-100(118-98)138-60-73-16-11-37-122(73)3)89-50-67(47-66-15-8-19-82(105)94(66)89)68-48-74(123(4)51-68)61-139-101-116-85-57-126(39-31-79(85)97(119-101)129-42-45-132(71(54-129)28-34-113)92(135)26-25-90(107)108)88-24-23-76(77-17-10-20-83(106)95(77)88)69-49-75(124(5)52-69)62-140-102-115-84-56-125(87-21-9-14-65-13-7-18-81(104)93(65)87)38-30-78(84)96(120-102)128-41-44-131(70(53-128)27-33-112)91(134)22-12-36-121(2)63-103(109,110)111/h7-10,12-15,17-26,47,50,68-75,90H,1,11,16,27-32,36-46,48-49,51-63H2,2-6H3/b22-12+,26-25+/t68?,69?,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1973.54 g/mol, XLogP of 14.24, 29 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[2-(methoxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4,4-difluorobut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).