tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde

C80H90F3N15O8 — CID 160977766

About tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde

tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde (PubChem CID 160977766) has the molecular formula C80H90F3N15O8 and a molecular weight of 1446.69 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160977766
• Molecular Formula: C80H90F3N15O8
• Molecular Weight: 1446.69 g/mol
• Exact Mass: 1445.70
• IUPAC Name: tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(NC(=O)OC(C)(C)C)cc1)c(=O)n2C.CNc1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C28H33N5O3.C27H31N5O3.C23H25N5O.C2HF3O/c1-18(2)21-10-8-9-11-22(21)24-29-16-23-25(30-24)33(26(34)32(23)7)17-19-12-14-20(15-13-19)31(6)27(35)36-28(3,4)5;1-17(2)20-9-7-8-10-21(20)23-28-15-22-24(30-23)32(26(34)31(22)6)16-18-11-13-19(14-12-18)29-25(33)35-27(3,4)5;1-15(2)18-7-5-6-8-19(18)21-25-13-20-22(26-21)28(23(29)27(20)4)14-16-9-11-17(24-3)12-10-16;3-2(4,5)1-6/h8-16,18H,17H2,1-7H3;7-15,17H,16H2,1-6H3,(H,29,33);5-13,15,24H,14H2,1-4H3;1H
• InChIKey: SZCGPZVOPYGQFC-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 255.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.69
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde (CID 160977766) is tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(NC(=O)OC(C)(C)C)cc1)c(=O)n2C.CNc1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is SZCGPZVOPYGQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.C27H31N5O3.C23H25N5O.C2HF3O/c1-18(2)21-10-8-9-11-22(21)24-29-16-23-25(30-24)33(26(34)32(23)7)17-19-12-14-20(15-13-19)31(6)27(35)36-28(3,4)5;1-17(2)20-9-7-8-10-21(20)23-28-15-22-24(30-23)32(26(34)31(22)6)16-18-11-13-19(14-12-18)29-25(33)35-27(3,4)5;1-15(2)18-7-5-6-8-19(18)21-25-13-20-22(26-21)28(23(29)27(20)4)14-16-9-11-17(24-3)12-10-16;3-2(4,5)1-6/h8-16,18H,17H2,1-7H3;7-15,17H,16H2,1-6H3,(H,29,33);5-13,15,24H,14H2,1-4H3;1H.

What are the key properties of tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde?

tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1446.69 g/mol, XLogP of 15.41, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160977766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).