1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione

C50H58Cl2F4N10O5 — CID 171485146

About 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione

1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485146) has the molecular formula C50H58Cl2F4N10O5 and a molecular weight of 1025.98 g/mol. Its IUPAC name is 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485146
• Molecular Formula: C50H58Cl2F4N10O5
• Molecular Weight: 1025.98 g/mol
• Exact Mass: 1024.39
• IUPAC Name: 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CCC(CCOCC6CCN(C(=O)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)CC5)CC4)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C50H58Cl2F4N10O5/c1-28-20-38(57)59-44(41(28)50(54,55)56)40-36(52)22-34-43(42(40)53)61-47(62-45(34)65-23-32-3-4-33(24-65)58-32)71-27-49(12-13-49)26-63-14-6-29(7-15-63)11-19-70-25-30-8-16-64(17-9-30)46(68)31-2-5-35(51)37(21-31)66-18-10-39(67)60-48(66)69/h2,5,20-22,29-30,32-33,58H,3-4,6-19,23-27H2,1H3,(H2,57,59)(H,60,67,69)
• InChIKey: OEIOWRHVUQPFRP-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 171.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.98
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione (CID 171485146) is 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN5CCC(CCOCC6CCN(C(=O)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)CC5)CC4)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

The InChIKey is OEIOWRHVUQPFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58Cl2F4N10O5/c1-28-20-38(57)59-44(41(28)50(54,55)56)40-36(52)22-34-43(42(40)53)61-47(62-45(34)65-23-32-3-4-33(24-65)58-32)71-27-49(12-13-49)26-63-14-6-29(7-15-63)11-19-70-25-30-8-16-64(17-9-30)46(68)31-2-5-35(51)37(21-31)66-18-10-39(67)60-48(66)69/h2,5,20-22,29-30,32-33,58H,3-4,6-19,23-27H2,1H3,(H2,57,59)(H,60,67,69).

What are the key properties of 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1025.98 g/mol, XLogP of 8.26, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).