3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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

C47H48FN11O5 — CID 167010757

About 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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 167010757) has the molecular formula C47H48FN11O5 and a molecular weight of 865.97 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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: 167010757
• Molecular Formula: C47H48FN11O5
• Molecular Weight: 865.97 g/mol
• Exact Mass: 865.38
• IUPAC Name: 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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(c2cccc4ccccc24)C3)C[C@H]1CC#N
• InChI: InChI=1S/C47H48FN11O5/c1-4-43(63)58-21-20-57(26-32(58)14-17-49)44-34-16-19-56(39-11-7-9-29-8-5-6-10-33(29)39)27-38(34)52-46(53-44)50-18-15-42(62)51-25-30-12-13-31(22-37(30)48)59-45(54-55-47(59)64)36-23-35(28(2)3)40(60)24-41(36)61/h4-13,22-24,28,32,60-61H,1,14-16,18-21,25-27H2,2-3H3,(H,51,62)(H,55,64)(H,50,52,53)/t32-/m1/s1
• InChIKey: BAGBLSHJRICGOV-JGCGQSQUSA-N
• XLogP: 5.64
• TPSA: 208.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.97
LogP ≤ 5	5.64
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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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 167010757) is 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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(c2cccc4ccccc24)C3)C[C@H]1CC#N.

What is the InChIKey of 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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 BAGBLSHJRICGOV-JGCGQSQUSA-N. The full InChI is InChI=1S/C47H48FN11O5/c1-4-43(63)58-21-20-57(26-32(58)14-17-49)44-34-16-19-56(39-11-7-9-29-8-5-6-10-33(29)39)27-38(34)52-46(53-44)50-18-15-42(62)51-25-30-12-13-31(22-37(30)48)59-45(54-55-47(59)64)36-23-35(28(2)3)40(60)24-41(36)61/h4-13,22-24,28,32,60-61H,1,14-16,18-21,25-27H2,2-3H3,(H,51,62)(H,55,64)(H,50,52,53)/t32-/m1/s1.

What are the key properties of 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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 865.97 g/mol, XLogP of 5.64, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-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 167010757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).