2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C88H106ClFN22O6 — CID 154926731

About 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 154926731) has the molecular formula C88H106ClFN22O6 and a molecular weight of 1622.41 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 154926731
• Molecular Formula: C88H106ClFN22O6
• Molecular Weight: 1622.41 g/mol
• Exact Mass: 1620.83
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(C)c(C)c(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C#CC)[C@@H](CC#N)C6)C5)c4)CN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cncc(Cl)c5C)C6)N(C)C4)cc(F)c2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C88H106ClFN22O6/c1-11-15-82(115)112-35-32-109(48-65(112)19-25-93)83-69-20-27-104(49-74(69)95-86(98-83)116-52-66-16-14-26-101(66)8)77-40-59(36-55(4)56(77)5)61-37-67(102(9)44-61)53-117-87-96-75-50-105(28-21-70(75)84(99-87)107-30-33-110(80(113)12-2)63(46-107)17-23-91)78-41-60(39-73(90)58(78)7)62-38-68(103(10)45-62)54-118-88-97-76-51-106(79-43-94-42-72(89)57(79)6)29-22-71(76)85(100-88)108-31-34-111(81(114)13-3)64(47-108)18-24-92/h12-13,36,39-43,61-68H,2-3,14,16-22,26-35,37-38,44-54H2,1,4-10H3/t61?,62?,63-,64-,65-,66-,67-,68-/m0/s1
• InChIKey: YUOZJTYKWIODLW-GITJMQPOSA-N
• XLogP: 8.56
• TPSA: 279.38 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.41
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 154926731) is 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(C)c(C)c(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C#CC)[C@@H](CC#N)C6)C5)c4)CN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cncc(Cl)c5C)C6)N(C)C4)cc(F)c2C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is YUOZJTYKWIODLW-GITJMQPOSA-N. The full InChI is InChI=1S/C88H106ClFN22O6/c1-11-15-82(115)112-35-32-109(48-65(112)19-25-93)83-69-20-27-104(49-74(69)95-86(98-83)116-52-66-16-14-26-101(66)8)77-40-59(36-55(4)56(77)5)61-37-67(102(9)44-61)53-117-87-96-75-50-105(28-21-70(75)84(99-87)107-30-33-110(80(113)12-2)63(46-107)17-23-91)78-41-60(39-73(90)58(78)7)62-38-68(103(10)45-62)54-118-88-97-76-51-106(79-43-94-42-72(89)57(79)6)29-22-71(76)85(100-88)108-31-34-111(81(114)13-3)64(47-108)18-24-92/h12-13,36,39-43,61-68H,2-3,14,16-22,26-35,37-38,44-54H2,1,4-10H3/t61?,62?,63-,64-,65-,66-,67-,68-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1622.41 g/mol, XLogP of 8.56, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[3-[4-[(3S)-4-but-2-ynoyl-3-(cyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[5-[(5S)-5-[[7-(5-chloro-4-methyl-3-pyridinyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-3-fluoro-2-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 154926731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).