benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C57H69F2N15O7S2 — CID 158427753

About benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 158427753) has the molecular formula C57H69F2N15O7S2 and a molecular weight of 1178.41 g/mol. Its IUPAC name is benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• PubChem CID: 158427753
• Molecular Formula: C57H69F2N15O7S2
• Molecular Weight: 1178.41 g/mol
• Exact Mass: 1177.49
• IUPAC Name: benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• SMILES: CC(CC(=O)Cc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.CC(CC(=O)O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.Nc1ccccc1N
• InChI: InChI=1S/C29H34FN7O3S.C22H27FN6O4S.C6H8N2/c1-18(14-20(38)15-19-8-5-6-10-22(19)31)37(28(39)40-29(2,3)4)13-11-24-36-25-26(34-17-35-27(25)41-24)33-16-23-21(30)9-7-12-32-23;1-13(10-17(30)31)29(21(32)33-22(2,3)4)9-7-16-28-18-19(26-12-27-20(18)34-16)25-11-15-14(23)6-5-8-24-15;7-5-3-1-2-4-6(5)8/h5-10,12,17-18H,11,13-16,31H2,1-4H3,(H,33,34,35);5-6,8,12-13H,7,9-11H2,1-4H3,(H,30,31)(H,25,26,27);1-4H,7-8H2
• InChIKey: HBGNXPFIMJVVRE-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 318.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1178.41
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The IUPAC name of benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 158427753) is benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

What is the SMILES notation for benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The canonical SMILES for benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CC(CC(=O)Cc1ccccc1N)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.CC(CC(=O)O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.Nc1ccccc1N.

What is the InChIKey of benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The InChIKey is HBGNXPFIMJVVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3S.C22H27FN6O4S.C6H8N2/c1-18(14-20(38)15-19-8-5-6-10-22(19)31)37(28(39)40-29(2,3)4)13-11-24-36-25-26(34-17-35-27(25)41-24)33-16-23-21(30)9-7-12-32-23;1-13(10-17(30)31)29(21(32)33-22(2,3)4)9-7-16-28-18-19(26-12-27-20(18)34-16)25-11-15-14(23)6-5-8-24-15;7-5-3-1-2-4-6(5)8/h5-10,12,17-18H,11,13-16,31H2,1-4H3,(H,33,34,35);5-6,8,12-13H,7,9-11H2,1-4H3,(H,30,31)(H,25,26,27);1-4H,7-8H2.

What are the key properties of benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 1178.41 g/mol, XLogP of 9.91, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;tert-butyl N-[5-(2-aminophenyl)-4-oxopentan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 158427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).