2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate

C51H54F4N16O4S2 — CID 158637554

IUPAC2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate
SMILESCCOC(O)C(F)c1nc2ccccc2n1C(=O)OC(C)(C)C.Fc1cccnc1CNc1ncnc2sc(CCNCC(F)c3nc4ccccc4[nH]3)nc12.NCCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C22H20F2N8S.C16H21FN2O4.C13H13FN6S/c23-13-4-3-8-26-17(13)11-27-21-19-22(29-12-28-21)33-18(32-19)7-9-25-10-14(24)20-30-15-5-1-2-6-16(15)31-20;1-5-22-14(20)12(17)13-18-10-8-6-7-9-11(10)19(13)15(21)23-16(2,3)4;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15/h1-6,8,12,14,25H,7,9-11H2,(H,30,31)(H,27,28,29);6-9,12,14,20H,5H2,1-4H3;1-2,5,7H,3-4,6,15H2,(H,17,18,19)
InChIKeyHZYQDHRUIMVOOV-UHFFFAOYSA-N
MW1095.23 g/mol
LogP8.87
Rot. Bonds18

About 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate

2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate (PubChem CID 158637554) has the molecular formula C51H54F4N16O4S2 and a molecular weight of 1095.23 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate
PubChem CID158637554
Molecular FormulaC51H54F4N16O4S2
Molecular Weight1095.23 g/mol
Exact Mass1094.39
IUPAC Name2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate
SMILESCCOC(O)C(F)c1nc2ccccc2n1C(=O)OC(C)(C)C.Fc1cccnc1CNc1ncnc2sc(CCNCC(F)c3nc4ccccc4[nH]3)nc12.NCCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C22H20F2N8S.C16H21FN2O4.C13H13FN6S/c23-13-4-3-8-26-17(13)11-27-21-19-22(29-12-28-21)33-18(32-19)7-9-25-10-14(24)20-30-15-5-1-2-6-16(15)31-20;1-5-22-14(20)12(17)13-18-10-8-6-7-9-11(10)19(13)15(21)23-16(2,3)4;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15/h1-6,8,12,14,25H,7,9-11H2,(H,30,31)(H,27,28,29);6-9,12,14,20H,5H2,1-4H3;1-2,5,7H,3-4,6,15H2,(H,17,18,19)
InChIKeyHZYQDHRUIMVOOV-UHFFFAOYSA-N
XLogP8.87
TPSA267.49 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.23
LogP ≤ 58.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
CID 146662383
tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662401
tert-butyl N-[2-(1H-benzimidazol-2-yl)propyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662407
tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662625
tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[2-(3-fluoro-2-pyridinyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
CID 153506484
tert-butyl N-[(2S)-2-(1H-benzimidazol-2-yl)propyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 153506499
tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
CID 154931912
tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 154932068
2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane
CID 157480778
Tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate;ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 157585576
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;1H-benzimidazole-2-carbaldehyde;2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 157645515
1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanol;1-(1H-benzimidazol-2-yl)-2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethanone
CID 157828730

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate?
The IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate (CID 158637554) is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate?
The canonical SMILES for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate is CCOC(O)C(F)c1nc2ccccc2n1C(=O)OC(C)(C)C.Fc1cccnc1CNc1ncnc2sc(CCNCC(F)c3nc4ccccc4[nH]3)nc12.NCCc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate?
The InChIKey is HZYQDHRUIMVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8S.C16H21FN2O4.C13H13FN6S/c23-13-4-3-8-26-17(13)11-27-21-19-22(29-12-28-21)33-18(32-19)7-9-25-10-14(24)20-30-15-5-1-2-6-16(15)31-20;1-5-22-14(20)12(17)13-18-10-8-6-7-9-11(10)19(13)15(21)23-16(2,3)4;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15/h1-6,8,12,14,25H,7,9-11H2,(H,30,31)(H,27,28,29);6-9,12,14,20H,5H2,1-4H3;1-2,5,7H,3-4,6,15H2,(H,17,18,19).
What are the key properties of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate?
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate has a molecular weight of 1095.23 g/mol, XLogP of 8.87, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(2-ethoxy-1-fluoro-2-hydroxyethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 158637554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).