2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol

C54H57FN12O2 — CID 87393963

About 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol

2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol (PubChem CID 87393963) has the molecular formula C54H57FN12O2 and a molecular weight of 925.13 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol.

Molecular Properties

• Compound Name: 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol
• PubChem CID: 87393963
• Molecular Formula: C54H57FN12O2
• Molecular Weight: 925.13 g/mol
• Exact Mass: 924.47
• IUPAC Name: 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol
• SMILES: Cc1ccc(Cc2nc(Nc3ccc(-n4ccnc4C)cc3)nc3c2CN(CC(O)C(CO)N2CCc4nc(Nc5ccc(-n6ccnc6C)cc5)nc(CCc5cccc(F)c5)c4C2)CC3)cc1
• InChI: InChI=1S/C54H57FN12O2/c1-35-7-9-39(10-8-35)30-50-45-31-64(25-21-48(45)61-54(63-50)59-42-14-18-44(19-15-42)67-28-24-57-37(67)3)33-52(69)51(34-68)65-26-22-49-46(32-65)47(20-11-38-5-4-6-40(55)29-38)60-53(62-49)58-41-12-16-43(17-13-41)66-27-23-56-36(66)2/h4-10,12-19,23-24,27-29,51-52,68-69H,11,20-22,25-26,30-34H2,1-3H3,(H,58,60,62)(H,59,61,63)
• InChIKey: IRNBMFBKTWVUFW-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 158.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol?

The IUPAC name of 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol (CID 87393963) is 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol.

What is the SMILES notation for 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol?

The canonical SMILES for 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol is Cc1ccc(Cc2nc(Nc3ccc(-n4ccnc4C)cc3)nc3c2CN(CC(O)C(CO)N2CCc4nc(Nc5ccc(-n6ccnc6C)cc5)nc(CCc5cccc(F)c5)c4C2)CC3)cc1.

What is the InChIKey of 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol?

The InChIKey is IRNBMFBKTWVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57FN12O2/c1-35-7-9-39(10-8-35)30-50-45-31-64(25-21-48(45)61-54(63-50)59-42-14-18-44(19-15-42)67-28-24-57-37(67)3)33-52(69)51(34-68)65-26-22-49-46(32-65)47(20-11-38-5-4-6-40(55)29-38)60-53(62-49)58-41-12-16-43(17-13-41)66-27-23-56-36(66)2/h4-10,12-19,23-24,27-29,51-52,68-69H,11,20-22,25-26,30-34H2,1-3H3,(H,58,60,62)(H,59,61,63).

What are the key properties of 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol?

2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol has a molecular weight of 925.13 g/mol, XLogP of 7.70, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol is sourced from PubChem (CID 87393963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).