3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide

C47H47ClFN11O5 — CID 170425950

About 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide

3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide (PubChem CID 170425950) has the molecular formula C47H47ClFN11O5 and a molecular weight of 900.42 g/mol. Its IUPAC name is 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide
• PubChem CID: 170425950
• Molecular Formula: C47H47ClFN11O5
• Molecular Weight: 900.42 g/mol
• Exact Mass: 899.34
• IUPAC Name: 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C47H47ClFN11O5/c1-4-42(64)59-20-19-58(25-31(59)13-16-50)44-32-15-18-57(38-10-6-8-28-7-5-9-35(48)43(28)38)26-37(32)53-46(54-44)51-17-14-41(63)52-24-29-11-12-30(21-36(29)49)60-45(55-56-47(60)65)34-22-33(27(2)3)39(61)23-40(34)62/h4-12,21-23,27,31,61-62H,1,13-15,17-20,24-26H2,2-3H3,(H,52,63)(H,56,65)(H,51,53,54)
• InChIKey: DDFUKPOUVRAVLO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 208.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.42
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide?

The IUPAC name of 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide (CID 170425950) is 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide.

What is the SMILES notation for 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide?

The canonical SMILES for 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide?

The InChIKey is DDFUKPOUVRAVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClFN11O5/c1-4-42(64)59-20-19-58(25-31(59)13-16-50)44-32-15-18-57(38-10-6-8-28-7-5-9-35(48)43(28)38)26-37(32)53-46(54-44)51-17-14-41(63)52-24-29-11-12-30(21-36(29)49)60-45(55-56-47(60)65)34-22-33(27(2)3)39(61)23-40(34)62/h4-12,21-23,27,31,61-62H,1,13-15,17-20,24-26H2,2-3H3,(H,52,63)(H,56,65)(H,51,53,54).

What are the key properties of 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide?

3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide has a molecular weight of 900.42 g/mol, XLogP of 6.30, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]propanamide is sourced from PubChem (CID 170425950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).