N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine

C45H39F9N16O5 — CID 158983684

IUPACN-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
SMILESCCOc1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(OC)c(OC)c1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N5O.C15H14F3N5O2.C13H9F3N6O2/c1-2-26-12-5-3-4-11(8-12)25-9-21-13-14(22-10-6-7-10)23-16(17(18,19)20)24-15(13)25;1-19-12-11-13(22-14(21-12)15(16,17)18)23(7-20-11)8-4-5-9(24-2)10(6-8)25-3;1-17-10-9-11(20-12(19-10)13(14,15)16)21(6-18-9)7-3-2-4-8(5-7)22(23)24/h3-5,8-10H,2,6-7H2,1H3,(H,22,23,24);4-7H,1-3H3,(H,19,21,22);2-6H,1H3,(H,17,19,20)
InChIKeyJPHPRFIBRAHMKX-UHFFFAOYSA-N
MW1054.90 g/mol
LogP9.48
Rot. Bonds12

About N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 158983684) has the molecular formula C45H39F9N16O5 and a molecular weight of 1054.90 g/mol. Its IUPAC name is N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
PubChem CID158983684
Molecular FormulaC45H39F9N16O5
Molecular Weight1054.90 g/mol
Exact Mass1054.31
IUPAC NameN-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine
SMILESCCOc1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(OC)c(OC)c1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N5O.C15H14F3N5O2.C13H9F3N6O2/c1-2-26-12-5-3-4-11(8-12)25-9-21-13-14(22-10-6-7-10)23-16(17(18,19)20)24-15(13)25;1-19-12-11-13(22-14(21-12)15(16,17)18)23(7-20-11)8-4-5-9(24-2)10(6-8)25-3;1-17-10-9-11(20-12(19-10)13(14,15)16)21(6-18-9)7-3-2-4-8(5-7)22(23)24/h3-5,8-10H,2,6-7H2,1H3,(H,22,23,24);4-7H,1-3H3,(H,19,21,22);2-6H,1H3,(H,17,19,20)
InChIKeyJPHPRFIBRAHMKX-UHFFFAOYSA-N
XLogP9.48
TPSA237.72 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.90
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine (CID 158983684) is N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine is CCOc1cccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(OC)c(OC)c1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is JPHPRFIBRAHMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O.C15H14F3N5O2.C13H9F3N6O2/c1-2-26-12-5-3-4-11(8-12)25-9-21-13-14(22-10-6-7-10)23-16(17(18,19)20)24-15(13)25;1-19-12-11-13(22-14(21-12)15(16,17)18)23(7-20-11)8-4-5-9(24-2)10(6-8)25-3;1-17-10-9-11(20-12(19-10)13(14,15)16)21(6-18-9)7-3-2-4-8(5-7)22(23)24/h3-5,8-10H,2,6-7H2,1H3,(H,22,23,24);4-7H,1-3H3,(H,19,21,22);2-6H,1H3,(H,17,19,20).
What are the key properties of N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1054.90 g/mol, XLogP of 9.48, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(3-ethoxyphenyl)-2-(trifluoromethyl)purin-6-amine;9-(3,4-dimethoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;N-methyl-9-(3-nitrophenyl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 158983684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).