(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C69H87N11O9S — CID 166813836

About (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 166813836) has the molecular formula C69H87N11O9S and a molecular weight of 1246.59 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 166813836
• Molecular Formula: C69H87N11O9S
• Molecular Weight: 1246.59 g/mol
• Exact Mass: 1245.64
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OCCOCCOCCOCCOc4ccc(-c5csc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C6CCCCC6)n5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C69H87N11O9S/c1-5-63(81)79-32-31-78(42-50(79)26-28-70)65-57-27-30-77(60-22-13-18-48-15-9-10-19-53(48)60)44-58(57)73-69(75-65)89-45-51-41-52(43-76(51)4)87-39-37-85-35-33-84-34-36-86-38-40-88-62-25-24-55(54-20-11-12-21-56(54)62)59-46-90-67(72-59)61-23-14-29-80(61)68(83)64(49-16-7-6-8-17-49)74-66(82)47(2)71-3/h5,9-13,15,18-22,24-25,46-47,49-52,61,64,71H,1,6-8,14,16-17,23,26-27,29-45H2,2-4H3,(H,74,82)/t47-,50-,51-,52+,61-,64-/m0/s1
• InChIKey: CURJDMBAKYOPJD-ABFDDGLDSA-N
• XLogP: 8.52
• TPSA: 209.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.59
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 166813836) is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OCCOCCOCCOCCOc4ccc(-c5csc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C6CCCCC6)n5)c5ccccc45)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is CURJDMBAKYOPJD-ABFDDGLDSA-N. The full InChI is InChI=1S/C69H87N11O9S/c1-5-63(81)79-32-31-78(42-50(79)26-28-70)65-57-27-30-77(60-22-13-18-48-15-9-10-19-53(48)60)44-58(57)73-69(75-65)89-45-51-41-52(43-76(51)4)87-39-37-85-35-33-84-34-36-86-38-40-88-62-25-24-55(54-20-11-12-21-56(54)62)59-46-90-67(72-59)61-23-14-29-80(61)68(83)64(49-16-7-6-8-17-49)74-66(82)47(2)71-3/h5,9-13,15,18-22,24-25,46-47,49-52,61,64,71H,1,6-8,14,16-17,23,26-27,29-45H2,2-4H3,(H,74,82)/t47-,50-,51-,52+,61-,64-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1246.59 g/mol, XLogP of 8.52, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[2-[2-[2-[(3R,5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166813836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).