N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine

C41H37Cl2N11O2 — CID 159415608

IUPACN-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
SMILESNC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.Nc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C26H22ClN7.C15H15ClN4O2/c27-22-21(23(28)31-15-30-22)25-33-20-12-11-19(16-5-2-1-3-6-16)32-24(20)34(25)18-9-7-17(8-10-18)26(29)13-4-14-26;16-13-7-6-12(20(21)22)14(19-13)18-11-4-2-10(3-5-11)15(17)8-1-9-15/h1-3,5-12,15H,4,13-14,29H2,(H2,28,30,31);2-7H,1,8-9,17H2,(H,18,19)
InChIKeyLPCWMMKCUSHRNJ-UHFFFAOYSA-N
MW786.73 g/mol
LogP8.84
Rot. Bonds8

About N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine

N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine (PubChem CID 159415608) has the molecular formula C41H37Cl2N11O2 and a molecular weight of 786.73 g/mol. Its IUPAC name is N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
PubChem CID159415608
Molecular FormulaC41H37Cl2N11O2
Molecular Weight786.73 g/mol
Exact Mass785.25
IUPAC NameN-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
SMILESNC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.Nc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C26H22ClN7.C15H15ClN4O2/c27-22-21(23(28)31-15-30-22)25-33-20-12-11-19(16-5-2-1-3-6-16)32-24(20)34(25)18-9-7-17(8-10-18)26(29)13-4-14-26;16-13-7-6-12(20(21)22)14(19-13)18-11-4-2-10(3-5-11)15(17)8-1-9-15/h1-3,5-12,15H,4,13-14,29H2,(H2,28,30,31);2-7H,1,8-9,17H2,(H,18,19)
InChIKeyLPCWMMKCUSHRNJ-UHFFFAOYSA-N
XLogP8.84
TPSA202.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.73
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-phenylpiperidin-4-amine
CID 71450188
1-Tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea
CID 71450189
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 137662214
5-[3-[4-(1-Aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
CID 71499385
4-[8-chloro-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-fluorophenyl)pyrimidin-2-amine
CID 10183076
6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313083
3-(6-chloro-4-nitro-2-pyridinyl)-6-fluoro-2-methylimidazo[1,2-a]pyridine;2,6-dichloro-4-nitropyridine;6-fluoro-2,3-dimethylimidazo[1,2-a]pyridine;6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;4-methylaniline
CID 158781042
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 24080144
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 24105966
4-chloro-6-methyl-6-(4-nitrophenyl)-5H-indolo[2,1-h]pteridine
CID 11997718
N'-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335003
3-[3-[4-(1-Aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-5-chloropyridin-2-amine
CID 58345164

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
The IUPAC name of N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine (CID 159415608) is N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine.
What is the SMILES notation for N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
The canonical SMILES for N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine is NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.Nc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
The InChIKey is LPCWMMKCUSHRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7.C15H15ClN4O2/c27-22-21(23(28)31-15-30-22)25-33-20-12-11-19(16-5-2-1-3-6-16)32-24(20)34(25)18-9-7-17(8-10-18)26(29)13-4-14-26;16-13-7-6-12(20(21)22)14(19-13)18-11-4-2-10(3-5-11)15(17)8-1-9-15/h1-3,5-12,15H,4,13-14,29H2,(H2,28,30,31);2-7H,1,8-9,17H2,(H,18,19).
What are the key properties of N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine has a molecular weight of 786.73 g/mol, XLogP of 8.84, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminocyclobutyl)phenyl]-6-chloro-3-nitropyridin-2-amine;5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine is sourced from PubChem (CID 159415608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).