2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane

C46H45F2N17O4S2 — CID 158132185

IUPAC2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane
SMILESC.C=Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.NCCc1nc2c(NCc3ncccc3F)nccc2s1.O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H20FN9O2S.C14H14FN5S.C9H7N3O2.CH4/c23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18;15-9-2-1-6-17-10(9)8-19-14-13-11(4-7-18-14)21-12(20-13)3-5-16;1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9;/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28);1-2,4,6-7H,3,5,8,16H2,(H,18,19);2-5H,1H2,(H,10,11);1H4
InChIKeyFSXJYRYOFNDUKQ-UHFFFAOYSA-N
MW1002.11 g/mol
LogP8.48
Rot. Bonds17

About 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane

2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane (PubChem CID 158132185) has the molecular formula C46H45F2N17O4S2 and a molecular weight of 1002.11 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane
PubChem CID158132185
Molecular FormulaC46H45F2N17O4S2
Molecular Weight1002.11 g/mol
Exact Mass1001.32
IUPAC Name2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane
SMILESC.C=Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.NCCc1nc2c(NCc3ncccc3F)nccc2s1.O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H20FN9O2S.C14H14FN5S.C9H7N3O2.CH4/c23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18;15-9-2-1-6-17-10(9)8-19-14-13-11(4-7-18-14)21-12(20-13)3-5-16;1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9;/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28);1-2,4,6-7H,3,5,8,16H2,(H,18,19);2-5H,1H2,(H,10,11);1H4
InChIKeyFSXJYRYOFNDUKQ-UHFFFAOYSA-N
XLogP8.48
TPSA295.98 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001002.11
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane with MolForge

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Related Compounds

2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 146662574
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 154939360
3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
CID 146662520
3-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
CID 146662346
2-[2-[2-(1H-benzimidazol-2-yl)propylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662436
2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane
CID 158346204
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2-dihydroxy-1-phenylethanone;2,2-dimethoxyacetaldehyde;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[(5-phenyl-1H-imidazol-2-yl)methylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;5-phenyl-1H-imidazole-2-carbaldehyde
CID 160538122
2-[2-[[4-(5-chlorothiophen-2-yl)-2-methyl-1H-imidazol-5-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662599
acetic acid;N-(2-aminophenyl)-6-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-methylhexanamide;2-[5-(1H-benzimidazol-2-yl)-4-methylpentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[1-(1H-benzimidazol-2-yl)propan-2-ylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 159345008
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
2-(2-aminoethyl)-N-benzyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662578
2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one
CID 146662409

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane?
The IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane (CID 158132185) is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane?
The canonical SMILES for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane is C.C=Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.NCCc1nc2c(NCc3ncccc3F)nccc2s1.O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane?
The InChIKey is FSXJYRYOFNDUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O2S.C14H14FN5S.C9H7N3O2.CH4/c23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18;15-9-2-1-6-17-10(9)8-19-14-13-11(4-7-18-14)21-12(20-13)3-5-16;1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9;/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28);1-2,4,6-7H,3,5,8,16H2,(H,18,19);2-5H,1H2,(H,10,11);1H4.
What are the key properties of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane?
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane has a molecular weight of 1002.11 g/mol, XLogP of 8.48, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methane is sourced from PubChem (CID 158132185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).