5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide

C51H65ClF3N15O8 — CID 123773138

IUPAC5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
SMILESCC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(NOC4(n5cnc6c(N)ncnc65)COC5CN(CCCCC(=O)Nc6ccc(C(C)(C)C)cc6)C(C)OC54)ncnc32)C(O)C1O
InChIInChI=1S/C51H65ClF3N15O8/c1-28(2)67(19-9-17-57-48(74)65-32-15-16-34(52)33(20-32)51(53,54)55)21-35-40(72)41(73)47(77-35)69-26-62-39-44(59-25-60-45(39)69)66-78-50(70-27-63-38-43(56)58-24-61-46(38)70)23-75-36-22-68(29(3)76-42(36)50)18-8-7-10-37(71)64-31-13-11-30(12-14-31)49(4,5)6/h11-16,20,24-29,35-36,40-42,47,72-73H,7-10,17-19,21-23H2,1-6H3,(H,64,71)(H2,56,58,61)(H2,57,65,74)(H,59,60,66)
InChIKeyKLSKPVNAKOSFQD-UHFFFAOYSA-N
MW1108.62 g/mol
LogP6.01
Rot. Bonds19

About 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide

5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide (PubChem CID 123773138) has the molecular formula C51H65ClF3N15O8 and a molecular weight of 1108.62 g/mol. Its IUPAC name is 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide.

Molecular Properties

Compound Name5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
PubChem CID123773138
Molecular FormulaC51H65ClF3N15O8
Molecular Weight1108.62 g/mol
Exact Mass1107.48
IUPAC Name5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
SMILESCC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(NOC4(n5cnc6c(N)ncnc65)COC5CN(CCCCC(=O)Nc6ccc(C(C)(C)C)cc6)C(C)OC54)ncnc32)C(O)C1O
InChIInChI=1S/C51H65ClF3N15O8/c1-28(2)67(19-9-17-57-48(74)65-32-15-16-34(52)33(20-32)51(53,54)55)21-35-40(72)41(73)47(77-35)69-26-62-39-44(59-25-60-45(39)69)66-78-50(70-27-63-38-43(56)58-24-61-46(38)70)23-75-36-22-68(29(3)76-42(36)50)18-8-7-10-37(71)64-31-13-11-30(12-14-31)49(4,5)6/h11-16,20,24-29,35-36,40-42,47,72-73H,7-10,17-19,21-23H2,1-6H3,(H,64,71)(H2,56,58,61)(H2,57,65,74)(H,59,60,66)
InChIKeyKLSKPVNAKOSFQD-UHFFFAOYSA-N
XLogP6.01
TPSA279.34 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.62
LogP ≤ 56.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea
CID 145979360
1-[3-[[(2R,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145989630
1-[3-[[(2R,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 145992974
1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-amino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973393
1-[3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973397
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973700
1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973702
1-(3-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea
CID 67973945
1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973948
1-[3-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67989033
1-[3-[[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 77392751
1-[3-[[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 77441518

Frequently Asked Questions

What is the IUPAC name of 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?
The IUPAC name of 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide (CID 123773138) is 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide.
What is the SMILES notation for 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?
The canonical SMILES for 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide is CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(NOC4(n5cnc6c(N)ncnc65)COC5CN(CCCCC(=O)Nc6ccc(C(C)(C)C)cc6)C(C)OC54)ncnc32)C(O)C1O.
What is the InChIKey of 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?
The InChIKey is KLSKPVNAKOSFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65ClF3N15O8/c1-28(2)67(19-9-17-57-48(74)65-32-15-16-34(52)33(20-32)51(53,54)55)21-35-40(72)41(73)47(77-35)69-26-62-39-44(59-25-60-45(39)69)66-78-50(70-27-63-38-43(56)58-24-61-46(38)70)23-75-36-22-68(29(3)76-42(36)50)18-8-7-10-37(71)64-31-13-11-30(12-14-31)49(4,5)6/h11-16,20,24-29,35-36,40-42,47,72-73H,7-10,17-19,21-23H2,1-6H3,(H,64,71)(H2,56,58,61)(H2,57,65,74)(H,59,60,66).
What are the key properties of 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?
5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide has a molecular weight of 1108.62 g/mol, XLogP of 6.01, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(6-aminopurin-9-yl)-7-[[9-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]oxy-2-methyl-4,4a,6,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide is sourced from PubChem (CID 123773138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).