2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C66H75FN14O6 — CID 167457862

About 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167457862) has the molecular formula C66H75FN14O6 and a molecular weight of 1179.42 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167457862
• Molecular Formula: C66H75FN14O6
• Molecular Weight: 1179.42 g/mol
• Exact Mass: 1178.60
• IUPAC Name: 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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(O)CN3C)nc3c2CCN(c2cc(C4CC[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)n5)CCN(c5cc(O)cc7cccc(C)c57)C6)N4C)cc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C66H75FN14O6/c1-7-59(84)80-26-24-78(33-46(80)16-20-68)62-52-18-22-76(36-54(52)71-66(73-62)87-39-49-31-51(83)35-74(49)5)57-30-45(28-43-12-8-10-40(2)60(43)57)56-15-14-48(75(56)6)38-86-65-70-55-37-77(58-32-50(82)29-44-13-9-11-41(3)61(44)58)23-19-53(55)63(72-65)79-25-27-81(64(85)42(4)67)47(34-79)17-21-69/h7-13,28-30,32,46-49,51,56,82-83H,1,4,14-19,22-27,31,33-39H2,2-3,5-6H3/t46-,47-,48-,49-,51?,56?/m0/s1
• InChIKey: MKSMIVZBLQSTAW-AQUVOKACSA-N
• XLogP: 7.21
• TPSA: 218.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.42
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167457862) is 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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(O)CN3C)nc3c2CCN(c2cc(C4CC[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)n5)CCN(c5cc(O)cc7cccc(C)c57)C6)N4C)cc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is MKSMIVZBLQSTAW-AQUVOKACSA-N. The full InChI is InChI=1S/C66H75FN14O6/c1-7-59(84)80-26-24-78(33-46(80)16-20-68)62-52-18-22-76(36-54(52)71-66(73-62)87-39-49-31-51(83)35-74(49)5)57-30-45(28-43-12-8-10-40(2)60(43)57)56-15-14-48(75(56)6)38-86-65-70-55-37-77(58-32-50(82)29-44-13-9-11-41(3)61(44)58)23-19-53(55)63(72-65)79-25-27-81(64(85)42(4)67)47(34-79)17-21-69/h7-13,28-30,32,46-49,51,56,82-83H,1,4,14-19,22-27,31,33-39H2,2-3,5-6H3/t46-,47-,48-,49-,51?,56?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1179.42 g/mol, XLogP of 7.21, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxy-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]-8-methylnaphthalen-1-yl]-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167457862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).