N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine

C47H39F9N16O4 — CID 158612584

IUPACN-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.COc1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.O=[N+]([O-])c1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/2C16H14F3N5O.C15H11F3N6O2/c1-25-11-6-4-10(5-7-11)24-8-20-12-13(21-9-2-3-9)22-15(16(17,18)19)23-14(12)24;1-25-11-4-2-3-10(7-11)24-8-20-12-13(21-9-5-6-9)22-15(16(17,18)19)23-14(12)24;16-15(17,18)14-21-12(20-8-4-5-8)11-13(22-14)23(7-19-11)9-2-1-3-10(6-9)24(25)26/h4-9H,2-3H2,1H3,(H,21,22,23);2-4,7-9H,5-6H2,1H3,(H,21,22,23);1-3,6-8H,4-5H2,(H,20,21,22)
InChIKeyHXABKSANIHUIOX-UHFFFAOYSA-N
MW1062.92 g/mol
LogP10.15
Rot. Bonds12

About N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 158612584) has the molecular formula C47H39F9N16O4 and a molecular weight of 1062.92 g/mol. Its IUPAC name is N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
PubChem CID158612584
Molecular FormulaC47H39F9N16O4
Molecular Weight1062.92 g/mol
Exact Mass1062.32
IUPAC NameN-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.COc1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.O=[N+]([O-])c1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/2C16H14F3N5O.C15H11F3N6O2/c1-25-11-6-4-10(5-7-11)24-8-20-12-13(21-9-2-3-9)22-15(16(17,18)19)23-14(12)24;1-25-11-4-2-3-10(7-11)24-8-20-12-13(21-9-5-6-9)22-15(16(17,18)19)23-14(12)24;16-15(17,18)14-21-12(20-8-4-5-8)11-13(22-14)23(7-19-11)9-2-1-3-10(6-9)24(25)26/h4-9H,2-3H2,1H3,(H,21,22,23);2-4,7-9H,5-6H2,1H3,(H,21,22,23);1-3,6-8H,4-5H2,(H,20,21,22)
InChIKeyHXABKSANIHUIOX-UHFFFAOYSA-N
XLogP10.15
TPSA228.49 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.92
LogP ≤ 510.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine with MolForge

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Related Compounds

3-chloro-N-[1-(3-methoxyphenyl)piperidin-3-yl]-5-nitropyridin-2-amine
CID 133304684
1-(4-methoxyphenyl)-5-methylpyridin-2-one;5-methyl-1-(4-methylphenyl)pyridin-2-one;5-methyl-1-(3-nitrophenyl)pyridin-2-one;5-methyl-1-phenylpyridin-2-one
CID 158902069
N-cyclopropyl-9-(thiophen-2-ylmethyl)-2-(trifluoromethyl)purin-6-amine
CID 68524872
3-(3-nitrophenyl)imidazo[4,5-b]quinoxaline
CID 10356922
6-N-cyclopropyl-9-phenyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117078892
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol
CID 21003723
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
8-methoxy-3-(3-methoxyphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline
CID 46251447
6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
CID 118426285
2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 32799882

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine (CID 158612584) is N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine is COc1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.COc1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.O=[N+]([O-])c1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.
What is the InChIKey of N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is HXABKSANIHUIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14F3N5O.C15H11F3N6O2/c1-25-11-6-4-10(5-7-11)24-8-20-12-13(21-9-2-3-9)22-15(16(17,18)19)23-14(12)24;1-25-11-4-2-3-10(7-11)24-8-20-12-13(21-9-5-6-9)22-15(16(17,18)19)23-14(12)24;16-15(17,18)14-21-12(20-8-4-5-8)11-13(22-14)23(7-19-11)9-2-1-3-10(6-9)24(25)26/h4-9H,2-3H2,1H3,(H,21,22,23);2-4,7-9H,5-6H2,1H3,(H,21,22,23);1-3,6-8H,4-5H2,(H,20,21,22).
What are the key properties of N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1062.92 g/mol, XLogP of 10.15, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(3-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(4-methoxyphenyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 158612584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).