2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C106H118Cl3F2N23O7 — CID 146609452

About 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146609452) has the molecular formula C106H118Cl3F2N23O7 and a molecular weight of 1970.62 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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146609452
• Molecular Formula: C106H118Cl3F2N23O7
• Molecular Weight: 1970.62 g/mol
• Exact Mass: 1967.86
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCO)[C@@H](CC#N)C3)n1)CCN(c1cc(C3C[C@@H](COc4nc5c(c(N6CCN(C(=O)/C=C/CN7CC(F)C7)[C@@H](CC#N)C6)n4)CCN(c4cc(C6C[C@@H](COc7nc8c(c(N9CCN(C(=O)/C=C/CN%10CCC(F)C%10)[C@@H](CC#N)C9)n7)CCN(c7cccc9cccc(Cl)c79)C8)N(C)C6)cc6cccc(Cl)c46)C5)N(C)C3)cc3cccc(Cl)c13)C2
• InChI: InChI=1S/C106H118Cl3F2N23O7/c1-121-34-8-16-80(121)65-139-104-116-90-63-127(39-29-84(90)102(118-104)131-43-46-134(79(61-131)26-33-114)97(138)23-11-47-135)93-52-71(48-69-14-5-18-87(108)99(69)93)74-51-82(123(3)55-74)67-141-106-117-91-64-128(40-30-85(91)103(120-106)130-42-45-133(78(60-130)25-32-113)96(137)22-10-36-125-57-76(111)58-125)94-53-72(49-70-15-6-19-88(109)100(70)94)73-50-81(122(2)54-73)66-140-105-115-89-62-126(92-20-7-13-68-12-4-17-86(107)98(68)92)38-28-83(89)101(119-105)129-41-44-132(77(59-129)24-31-112)95(136)21-9-35-124-37-27-75(110)56-124/h4-7,9-10,12-15,17-22,48-49,52-53,73-82,135H,8,16,24-30,34-47,50-51,54-67H2,1-3H3/b21-9+,22-10+/t73?,74?,75?,77-,78-,79-,80-,81-,82-/m0/s1
• InChIKey: RXEJZNPKIYRGKK-RWQGCVHTSA-N
• XLogP: 11.97
• TPSA: 293.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.62
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 146609452) is 2-[(2S)-4-[2-[[(2S)-4-[5-chloro-4-[2-[[(2S)-4-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCO)[C@@H](CC#N)C3)n1)CCN(c1cc(C3C[C@@H](COc4nc5c(c(N6CCN(C(=O)/C=C/CN7CC(F)C7)[C@@H](CC#N)C6)n4)CCN(c4cc(C6C[C@@H](COc7nc8c(c(N9CCN(C(=O)/C=C/CN%10CCC(F)C%10)[C@@H](CC#N)C9)n7)CCN(c7cccc9cccc(Cl)c79)C8)N(C)C6)cc6cccc(Cl)c46)C5)N(C)C3)cc3cccc(Cl)c13)C2.

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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is RXEJZNPKIYRGKK-RWQGCVHTSA-N. The full InChI is InChI=1S/C106H118Cl3F2N23O7/c1-121-34-8-16-80(121)65-139-104-116-90-63-127(39-29-84(90)102(118-104)131-43-46-134(79(61-131)26-33-114)97(138)23-11-47-135)93-52-71(48-69-14-5-18-87(108)99(69)93)74-51-82(123(3)55-74)67-141-106-117-91-64-128(40-30-85(91)103(120-106)130-42-45-133(78(60-130)25-32-113)96(137)22-10-36-125-57-76(111)58-125)94-53-72(49-70-15-6-19-88(109)100(70)94)73-50-81(122(2)54-73)66-140-105-115-89-62-126(92-20-7-13-68-12-4-17-86(107)98(68)92)38-28-83(89)101(119-105)129-41-44-132(77(59-129)24-31-112)95(136)21-9-35-124-37-27-75(110)56-124/h4-7,9-10,12-15,17-22,48-49,52-53,73-82,135H,8,16,24-30,34-47,50-51,54-67H2,1-3H3/b21-9+,22-10+/t73?,74?,75?,77-,78-,79-,80-,81-,82-/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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1970.62 g/mol, XLogP of 11.97, 26 rotatable bonds, 1 hydrogen bond donors, and 27 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-(4-hydroxybut-2-ynoyl)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-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-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-(3-fluoropyrrolidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).