2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C65H75ClN14O4 — CID 154926735

About 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 154926735) has the molecular formula C65H75ClN14O4 and a molecular weight of 1151.86 g/mol. Its IUPAC name is 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 154926735
• Molecular Formula: C65H75ClN14O4
• Molecular Weight: 1151.86 g/mol
• Exact Mass: 1150.58
• IUPAC Name: 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CC#CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(C)c(C)c(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C7=CCC7)[C@@H](CC#N)C6)C5)c4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C65H75ClN14O4/c1-6-11-59(81)79-30-28-77(36-48(79)19-23-67)61-52-21-26-75(57-18-9-13-44-12-8-17-54(66)60(44)57)38-55(52)69-65(72-61)84-41-51-33-47(35-74(51)5)46-32-42(2)43(3)58(34-46)76-27-22-53-56(39-76)70-64(83-40-50-16-10-25-73(50)4)71-62(53)78-29-31-80(49(37-78)20-24-68)63(82)45-14-7-15-45/h8-9,12-14,17-18,32,34,47-51H,7,10,15-16,19-22,25-31,33,35-41H2,1-5H3/t47?,48-,49-,50-,51-/m0/s1
• InChIKey: RPDVANWWPDPPQD-PZXFYFQPSA-N
• XLogP: 7.76
• TPSA: 177.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.86
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 154926735) is 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CC#CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(C)c(C)c(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C7=CCC7)[C@@H](CC#N)C6)C5)c4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is RPDVANWWPDPPQD-PZXFYFQPSA-N. The full InChI is InChI=1S/C65H75ClN14O4/c1-6-11-59(81)79-30-28-77(36-48(79)19-23-67)61-52-21-26-75(57-18-9-13-44-12-8-17-54(66)60(44)57)38-55(52)69-65(72-61)84-41-51-33-47(35-74(51)5)46-32-42(2)43(3)58(34-46)76-27-22-53-56(39-76)70-64(83-40-50-16-10-25-73(50)4)71-62(53)78-29-31-80(49(37-78)20-24-68)63(82)45-14-7-15-45/h8-9,12-14,17-18,32,34,47-51H,7,10,15-16,19-22,25-31,33,35-41H2,1-5H3/t47?,48-,49-,50-,51-/m0/s1.

What are the key properties of 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 1151.86 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-but-2-ynoyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-(cyclobutene-1-carbonyl)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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154926735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).