N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine

C47H39F12N15 — CID 158636704

IUPACN-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.Fc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.Fc1ccccc1Cn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21
InChIInChI=1S/2C16H13F4N5.C15H13F4N5/c17-10-3-1-9(2-4-10)7-25-8-21-12-13(22-11-5-6-11)23-15(16(18,19)20)24-14(12)25;17-11-4-2-1-3-9(11)7-25-8-21-12-13(22-10-5-6-10)23-15(16(18,19)20)24-14(12)25;1-2-20-12-11-13(23-14(22-12)15(17,18)19)24(8-21-11)7-9-5-3-4-6-10(9)16/h1-4,8,11H,5-7H2,(H,22,23,24);1-4,8,10H,5-7H2,(H,22,23,24);3-6,8H,2,7H2,1H3,(H,20,22,23)
InChIKeyHZVYOVCRIKDQGD-UHFFFAOYSA-N
MW1041.91 g/mol
LogP10.68
Rot. Bonds12

About N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 158636704) has the molecular formula C47H39F12N15 and a molecular weight of 1041.91 g/mol. Its IUPAC name is N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID158636704
Molecular FormulaC47H39F12N15
Molecular Weight1041.91 g/mol
Exact Mass1041.33
IUPAC NameN-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.Fc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.Fc1ccccc1Cn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21
InChIInChI=1S/2C16H13F4N5.C15H13F4N5/c17-10-3-1-9(2-4-10)7-25-8-21-12-13(22-11-5-6-11)23-15(16(18,19)20)24-14(12)25;17-11-4-2-1-3-9(11)7-25-8-21-12-13(22-10-5-6-10)23-15(16(18,19)20)24-14(12)25;1-2-20-12-11-13(23-14(22-12)15(17,18)19)24(8-21-11)7-9-5-3-4-6-10(9)16/h1-4,8,11H,5-7H2,(H,22,23,24);1-4,8,10H,5-7H2,(H,22,23,24);3-6,8H,2,7H2,1H3,(H,20,22,23)
InChIKeyHZVYOVCRIKDQGD-UHFFFAOYSA-N
XLogP10.68
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.91
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine with MolForge

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Related Compounds

Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
9-(2-fluorobenzyl)-N-methyl-2-(trifluoromethyl)-9H-purin-6-amine
CID 9818702
Allyl-(9-allyl-2-{4-[2,2-bis-(4-fluoro-phenyl)-ethylamino]-piperidin-1-yl}-9H-purin-6-yl)-amine
CID 10007160
Allyl-{9-allyl-2-[4-(2,2,2-triphenyl-ethylamino)-piperidin-1-yl]-9H-purin-6-yl}-amine
CID 10603122
N-cyclopentyl-8-(4-fluorophenyl)-9-methylpurin-6-amine
CID 11536894
2-N-(4-aminocyclohexyl)-6-N-[[4-(3-fluorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 12111711
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-fluorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 12111714
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(3'-fluoro-biphenyl-4-ylmethyl)-9H-purine-2,6-diamine
CID 71817643
6-(4-cyclopentylpiperazin-1-yl)-N-[[4-(diethylamino)phenyl]methyl]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
CID 142588366
N-benzyl-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
CID 142588371
6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine
CID 142588372

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine (CID 158636704) is N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine is CCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.Fc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.Fc1ccccc1Cn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21.
What is the InChIKey of N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is HZVYOVCRIKDQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13F4N5.C15H13F4N5/c17-10-3-1-9(2-4-10)7-25-8-21-12-13(22-11-5-6-11)23-15(16(18,19)20)24-14(12)25;17-11-4-2-1-3-9(11)7-25-8-21-12-13(22-10-5-6-10)23-15(16(18,19)20)24-14(12)25;1-2-20-12-11-13(23-14(22-12)15(17,18)19)24(8-21-11)7-9-5-3-4-6-10(9)16/h1-4,8,11H,5-7H2,(H,22,23,24);1-4,8,10H,5-7H2,(H,22,23,24);3-6,8H,2,7H2,1H3,(H,20,22,23).
What are the key properties of N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1041.91 g/mol, XLogP of 10.68, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-ethyl-9-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 158636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).