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

C63H71ClFN13O4 — CID 146517343

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

2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146517343) has the molecular formula C63H71ClFN13O4 and a molecular weight of 1128.80 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146517343
• Molecular Formula: C63H71ClFN13O4
• Molecular Weight: 1128.80 g/mol
• Exact Mass: 1127.54
• IUPAC Name: 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)cccc45)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1
• InChI: InChI=1S/C63H71ClFN13O4/c1-6-56(79)73-27-29-74(30-28-73)59-49-21-25-75(54-17-8-13-42-12-7-11-40(2)57(42)54)36-52(49)67-62(69-59)82-39-46-33-43(34-72(46)5)47-18-19-55(58-48(47)15-9-16-51(58)64)76-26-22-50-53(37-76)68-63(81-38-45-14-10-24-71(45)4)70-60(50)77-31-32-78(61(80)41(3)65)44(35-77)20-23-66/h6-9,11-13,15-19,43-46H,1,3,10,14,20-22,24-39H2,2,4-5H3/t43?,44-,45-,46-/m0/s1
• InChIKey: MBPDJELOYGODEY-PPDNLQAASA-N
• XLogP: 8.25
• TPSA: 153.87 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.80
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146517343) is 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(Cl)cccc45)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.

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

The InChIKey is MBPDJELOYGODEY-PPDNLQAASA-N. The full InChI is InChI=1S/C63H71ClFN13O4/c1-6-56(79)73-27-29-74(30-28-73)59-49-21-25-75(54-17-8-13-42-12-7-11-40(2)57(42)54)36-52(49)67-62(69-59)82-39-46-33-43(34-72(46)5)47-18-19-55(58-48(47)15-9-16-51(58)64)76-26-22-50-53(37-76)68-63(81-38-45-14-10-24-71(45)4)70-60(50)77-31-32-78(61(80)41(3)65)44(35-77)20-23-66/h6-9,11-13,15-19,43-46H,1,3,10,14,20-22,24-39H2,2,4-5H3/t43?,44-,45-,46-/m0/s1.

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

2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 1128.80 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[8-chloro-4-[(5S)-1-methyl-5-[[7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-3-yl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146517343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).