N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine

C45H37F9N18O3 — CID 157332271

IUPACN-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cn1.FC(F)(F)c1nc(NC2CC2)c2ncn(-c3ccncc3)c2n1.O=[N+]([O-])c1cccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C16H13F3N6O2.C15H13F3N6O.C14H11F3N6/c17-16(18,19)15-22-13(21-10-4-5-10)12-14(23-15)24(8-20-12)7-9-2-1-3-11(6-9)25(26)27;1-25-10-5-4-9(6-19-10)24-7-20-11-12(21-8-2-3-8)22-14(15(16,17)18)23-13(11)24;15-14(16,17)13-21-11(20-8-1-2-8)10-12(22-13)23(7-19-10)9-3-5-18-6-4-9/h1-3,6,8,10H,4-5,7H2,(H,21,22,23);4-8H,2-3H2,1H3,(H,21,22,23);3-8H,1-2H2,(H,20,21,22)
InChIKeyBFKRPCLBLQOLQE-UHFFFAOYSA-N
MW1048.90 g/mol
LogP8.99
Rot. Bonds12

About N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine (PubChem CID 157332271) has the molecular formula C45H37F9N18O3 and a molecular weight of 1048.90 g/mol. Its IUPAC name is N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine
PubChem CID157332271
Molecular FormulaC45H37F9N18O3
Molecular Weight1048.90 g/mol
Exact Mass1048.32
IUPAC NameN-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cn1.FC(F)(F)c1nc(NC2CC2)c2ncn(-c3ccncc3)c2n1.O=[N+]([O-])c1cccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C16H13F3N6O2.C15H13F3N6O.C14H11F3N6/c17-16(18,19)15-22-13(21-10-4-5-10)12-14(23-15)24(8-20-12)7-9-2-1-3-11(6-9)25(26)27;1-25-10-5-4-9(6-19-10)24-7-20-11-12(21-8-2-3-8)22-14(15(16,17)18)23-13(11)24;15-14(16,17)13-21-11(20-8-1-2-8)10-12(22-13)23(7-19-10)9-3-5-18-6-4-9/h1-3,6,8,10H,4-5,7H2,(H,21,22,23);4-8H,2-3H2,1H3,(H,21,22,23);3-8H,1-2H2,(H,20,21,22)
InChIKeyBFKRPCLBLQOLQE-UHFFFAOYSA-N
XLogP8.99
TPSA245.04 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.90
LogP ≤ 58.99
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-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117080841
N-(1-benzylpiperidin-4-yl)-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117091498
1-[6-[3-(6-Methoxy-3-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]piperidin-4-amine
CID 70938150
6-N-(6-methoxypyridin-3-yl)-2-N-methyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
CID 117769847
6-(2-cyclopropylimidazo[1,2-a]pyridin-5-yl)-N-[4-(difluoromethoxy)phenyl]pyrazin-2-amine;6-(2-cyclopropylimidazo[1,2-a]pyridin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094917
8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 123337100
N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 123428579
1-[4-[6-[[6-(Difluoromethoxy)-3-pyridinyl]amino]imidazo[1,2-a]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclohexane-1,4-diamine
CID 152506126
4-N-[4-[6-[[6-(difluoromethoxy)pyridin-3-yl]amino]imidazo[1,2-a]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclohexane-1,4-diamine
CID 154601426
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 157197643
6-(8-ethylpurin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine
CID 157256582
Methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine
CID 157281417

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine (CID 157332271) is N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine is COc1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cn1.FC(F)(F)c1nc(NC2CC2)c2ncn(-c3ccncc3)c2n1.O=[N+]([O-])c1cccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)c1.
What is the InChIKey of N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is BFKRPCLBLQOLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2.C15H13F3N6O.C14H11F3N6/c17-16(18,19)15-22-13(21-10-4-5-10)12-14(23-15)24(8-20-12)7-9-2-1-3-11(6-9)25(26)27;1-25-10-5-4-9(6-19-10)24-7-20-11-12(21-8-2-3-8)22-14(15(16,17)18)23-13(11)24;15-14(16,17)13-21-11(20-8-1-2-8)10-12(22-13)23(7-19-10)9-3-5-18-6-4-9/h1-3,6,8,10H,4-5,7H2,(H,21,22,23);4-8H,2-3H2,1H3,(H,21,22,23);3-8H,1-2H2,(H,20,21,22).
What are the key properties of N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1048.90 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3-nitrophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-pyridin-4-yl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 157332271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).