4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C95H93F12N25O9 — CID 163916824

IUPAC4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1.Cc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3cccc(C(F)(F)F)c3)c2n1.Nc1nc(-c2ccncc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.Nc1nc(-c2ccoc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C25H25F3N6O2.C23H22F3N7O2.C22H21F3N6O3/c1-16-6-4-8-18(12-16)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-36-24(35)30-14-17-7-5-9-19(13-17)25(26,27)28;1-16-7-2-3-10-19(16)22-32-21(29)20-23(33-22)34(15-31-20)11-4-5-12-36-24(35)30-14-17-8-6-9-18(13-17)25(26,27)28;24-23(25,26)17-5-3-4-15(12-17)13-29-22(34)35-11-2-1-10-33-14-30-18-19(27)31-20(32-21(18)33)16-6-8-28-9-7-16;23-22(24,25)16-5-3-4-14(10-16)11-27-21(32)34-8-2-1-7-31-13-28-17-18(26)29-19(30-20(17)31)15-6-9-33-12-15/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);3-9,12,14H,1-2,10-11,13H2,(H,29,34)(H2,27,31,32);3-6,9-10,12-13H,1-2,7-8,11H2,(H,27,32)(H2,26,29,30)
InChIKeyQWZGPPVCHRXCIZ-UHFFFAOYSA-N
MW1956.93 g/mol
LogP18.81
Rot. Bonds32

About 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 163916824) has the molecular formula C95H93F12N25O9 and a molecular weight of 1956.93 g/mol. Its IUPAC name is 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID163916824
Molecular FormulaC95H93F12N25O9
Molecular Weight1956.93 g/mol
Exact Mass1955.74
IUPAC Name4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1.Cc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3cccc(C(F)(F)F)c3)c2n1.Nc1nc(-c2ccncc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.Nc1nc(-c2ccoc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C25H25F3N6O2.C23H22F3N7O2.C22H21F3N6O3/c1-16-6-4-8-18(12-16)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-36-24(35)30-14-17-7-5-9-19(13-17)25(26,27)28;1-16-7-2-3-10-19(16)22-32-21(29)20-23(33-22)34(15-31-20)11-4-5-12-36-24(35)30-14-17-8-6-9-18(13-17)25(26,27)28;24-23(25,26)17-5-3-4-15(12-17)13-29-22(34)35-11-2-1-10-33-14-30-18-19(27)31-20(32-21(18)33)16-6-8-28-9-7-16;23-22(24,25)16-5-3-4-14(10-16)11-27-21(32)34-8-2-1-7-31-13-28-17-18(26)29-19(30-20(17)31)15-6-9-33-12-15/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);3-9,12,14H,1-2,10-11,13H2,(H,29,34)(H2,27,31,32);3-6,9-10,12-13H,1-2,7-8,11H2,(H,27,32)(H2,26,29,30)
InChIKeyQWZGPPVCHRXCIZ-UHFFFAOYSA-N
XLogP18.81
TPSA457.83 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001956.93
LogP ≤ 518.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 163916824) is 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is Cc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1.Cc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3cccc(C(F)(F)F)c3)c2n1.Nc1nc(-c2ccncc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.Nc1nc(-c2ccoc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is QWZGPPVCHRXCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25F3N6O2.C23H22F3N7O2.C22H21F3N6O3/c1-16-6-4-8-18(12-16)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-36-24(35)30-14-17-7-5-9-19(13-17)25(26,27)28;1-16-7-2-3-10-19(16)22-32-21(29)20-23(33-22)34(15-31-20)11-4-5-12-36-24(35)30-14-17-8-6-9-18(13-17)25(26,27)28;24-23(25,26)17-5-3-4-15(12-17)13-29-22(34)35-11-2-1-10-33-14-30-18-19(27)31-20(32-21(18)33)16-6-8-28-9-7-16;23-22(24,25)16-5-3-4-14(10-16)11-27-21(32)34-8-2-1-7-31-13-28-17-18(26)29-19(30-20(17)31)15-6-9-33-12-15/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,30,35)(H2,29,32,33);3-9,12,14H,1-2,10-11,13H2,(H,29,34)(H2,27,31,32);3-6,9-10,12-13H,1-2,7-8,11H2,(H,27,32)(H2,26,29,30).
What are the key properties of 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 1956.93 g/mol, XLogP of 18.81, 32 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 163916824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).