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

C77H84F3N15O8 — CID 157477680

IUPAC9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2n1.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(NC(=O)OC(C)(C)C)cc1)c(=O)n2C.O=CC(F)(F)F
InChIInChI=1S/C27H31N5O3.C26H29N5O3.C22H23N5O.C2HF3O/c1-17(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;1-16(2)19-8-6-7-9-20(19)22-27-14-21-23(30-22)31(24(32)29-21)15-17-10-12-18(13-11-17)28-25(33)34-26(3,4)5;1-14(2)17-6-4-5-7-18(17)20-24-12-19-21(25-20)27(22(28)26(19)3)13-15-8-10-16(23)11-9-15;3-2(4,5)1-6/h7-15,17H,16H2,1-6H3,(H,29,33);6-14,16H,15H2,1-5H3,(H,28,33)(H,29,32);4-12,14H,13,23H2,1-3H3;1H
InChIKeyBVUDJJUOKOWJKR-UHFFFAOYSA-N
MW1404.61 g/mol
LogP14.92
Rot. Bonds14

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

9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 157477680) has the molecular formula C77H84F3N15O8 and a molecular weight of 1404.61 g/mol. Its IUPAC name is 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde
PubChem CID157477680
Molecular FormulaC77H84F3N15O8
Molecular Weight1404.61 g/mol
Exact Mass1403.66
IUPAC Name9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2n1.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(NC(=O)OC(C)(C)C)cc1)c(=O)n2C.O=CC(F)(F)F
InChIInChI=1S/C27H31N5O3.C26H29N5O3.C22H23N5O.C2HF3O/c1-17(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;1-16(2)19-8-6-7-9-20(19)22-27-14-21-23(30-22)31(24(32)29-21)15-17-10-12-18(13-11-17)28-25(33)34-26(3,4)5;1-14(2)17-6-4-5-7-18(17)20-24-12-19-21(25-20)27(22(28)26(19)3)13-15-8-10-16(23)11-9-15;3-2(4,5)1-6/h7-15,17H,16H2,1-6H3,(H,29,33);6-14,16H,15H2,1-5H3,(H,28,33)(H,29,32);4-12,14H,13,23H2,1-3H3;1H
InChIKeyBVUDJJUOKOWJKR-UHFFFAOYSA-N
XLogP14.92
TPSA288.74 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.61
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

methane;7-[[4-[1-methyl-5-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-[3-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide;N-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
CID 157663295
1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 158359908
tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 158367122
tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 159565766
tert-butyl (3S)-3-[[[9-[[3-(2-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(2-fluorophenyl)boronic acid;9-[[3-(2-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 159666422
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
tert-butyl N-[7-(2-hydroxyethyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate
CID 171091009
tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate
CID 171091134
tert-butyl N-[7-cyclopropyl-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171091135
tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;iodide
CID 157264969
9-[(4-aminophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;tert-butyl N-[4-(aminomethyl)phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate
CID 157671039
3-bromopyridine;tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate;9-[(4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;dihydrochloride
CID 157724647

Frequently Asked Questions

What is the IUPAC name of 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 157477680) is 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2n1.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(NC(=O)OC(C)(C)C)cc1)c(=O)n2C.O=CC(F)(F)F.
What is the InChIKey of 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde?
The InChIKey is BVUDJJUOKOWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.C26H29N5O3.C22H23N5O.C2HF3O/c1-17(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;1-16(2)19-8-6-7-9-20(19)22-27-14-21-23(30-22)31(24(32)29-21)15-17-10-12-18(13-11-17)28-25(33)34-26(3,4)5;1-14(2)17-6-4-5-7-18(17)20-24-12-19-21(25-20)27(22(28)26(19)3)13-15-8-10-16(23)11-9-15;3-2(4,5)1-6/h7-15,17H,16H2,1-6H3,(H,29,33);6-14,16H,15H2,1-5H3,(H,28,33)(H,29,32);4-12,14H,13,23H2,1-3H3;1H.
What are the key properties of 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde?
9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1404.61 g/mol, XLogP of 14.92, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157477680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).