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

C73H77F3N22O3S3 — CID 159345008

About 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

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 (PubChem CID 159345008) has the molecular formula C73H77F3N22O3S3 and a molecular weight of 1463.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159345008
• Molecular Formula: C73H77F3N22O3S3
• Molecular Weight: 1463.76 g/mol
• Exact Mass: 1462.57
• IUPAC Name: 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
• SMILES: CC(=O)O.CC(CCCc1nc2c(NCc3ncccc3F)ncnc2s1)CC(=O)Nc1ccccc1N.CC(CCCc1nc2c(NCc3ncccc3F)ncnc2s1)Cc1nc2ccccc2[nH]1.CC(Cc1nc2ccccc2[nH]1)NCCc1nc2c(NCc3ncccc3F)ncnc2s1
• InChI: InChI=1S/C24H26FN7OS.C24H24FN7S.C23H23FN8S.C2H4O2/c1-15(12-20(33)31-18-9-3-2-8-17(18)26)6-4-10-21-32-22-23(29-14-30-24(22)34-21)28-13-19-16(25)7-5-11-27-19;1-15(12-20-30-17-8-2-3-9-18(17)31-20)6-4-10-21-32-22-23(28-14-29-24(22)33-21)27-13-19-16(25)7-5-11-26-19;1-14(11-19-30-16-6-2-3-7-17(16)31-19)25-10-8-20-32-21-22(28-13-29-23(21)33-20)27-12-18-15(24)5-4-9-26-18;1-2(3)4/h2-3,5,7-9,11,14-15H,4,6,10,12-13,26H2,1H3,(H,31,33)(H,28,29,30);2-3,5,7-9,11,14-15H,4,6,10,12-13H2,1H3,(H,30,31)(H,27,28,29);2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29);1H3,(H,3,4)
• InChIKey: JGVQLRREJYYGPQ-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 352.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.76
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)O.CC(CCCc1nc2c(NCc3ncccc3F)ncnc2s1)CC(=O)Nc1ccccc1N.CC(CCCc1nc2c(NCc3ncccc3F)ncnc2s1)Cc1nc2ccccc2[nH]1.CC(Cc1nc2ccccc2[nH]1)NCCc1nc2c(NCc3ncccc3F)ncnc2s1.

What is the InChIKey of 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?

The InChIKey is JGVQLRREJYYGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7OS.C24H24FN7S.C23H23FN8S.C2H4O2/c1-15(12-20(33)31-18-9-3-2-8-17(18)26)6-4-10-21-32-22-23(29-14-30-24(22)34-21)28-13-19-16(25)7-5-11-27-19;1-15(12-20-30-17-8-2-3-9-18(17)31-20)6-4-10-21-32-22-23(28-14-29-24(22)33-21)27-13-19-16(25)7-5-11-26-19;1-14(11-19-30-16-6-2-3-7-17(16)31-19)25-10-8-20-32-21-22(28-13-29-23(21)33-20)27-12-18-15(24)5-4-9-26-18;1-2(3)4/h2-3,5,7-9,11,14-15H,4,6,10,12-13,26H2,1H3,(H,31,33)(H,28,29,30);2-3,5,7-9,11,14-15H,4,6,10,12-13H2,1H3,(H,30,31)(H,27,28,29);2-7,9,13-14,25H,8,10-12H2,1H3,(H,30,31)(H,27,28,29);1H3,(H,3,4).

What are the key properties of 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?

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 has a molecular weight of 1463.76 g/mol, XLogP of 14.08, 28 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159345008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).