3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H26FN7O3S — CID 90894769

About 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90894769) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90894769
• Molecular Formula: C26H26FN7O3S
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2cc3cn[nH]c3cc2F)nc(NC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H26FN7O3S/c1-12-21(25-32-17-4-2-3-5-20(17)38-25)24(31-19-7-15(11-35)22(36)23(19)37)33-26(30-12)28-9-13-6-14-10-29-34-18(14)8-16(13)27/h2-6,8,10,15,19,22-23,35-37H,7,9,11H2,1H3,(H,29,34)(H2,28,30,31,33)
• InChIKey: DTPJEPMTYYVDGI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 152.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90894769) is 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCc2cc3cn[nH]c3cc2F)nc(NC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1.

What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is DTPJEPMTYYVDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-12-21(25-32-17-4-2-3-5-20(17)38-25)24(31-19-7-15(11-35)22(36)23(19)37)33-26(30-12)28-9-13-6-14-10-29-34-18(14)8-16(13)27/h2-6,8,10,15,19,22-23,35-37H,7,9,11H2,1H3,(H,29,34)(H2,28,30,31,33).

What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 535.61 g/mol, XLogP of 3.20, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1H-indazol-5-yl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90894769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).