1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

C26H29F2N7O3S — CID 123735288

About 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 123735288) has the molecular formula C26H29F2N7O3S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
• PubChem CID: 123735288
• Molecular Formula: C26H29F2N7O3S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2c(F)cccc2F)nc(NC2(O)CCC(C(C)(C)O)C2O)c1-c1nc2c(N)nccc2s1
• InChI: InChI=1S/C26H29F2N7O3S/c1-12-18(23-33-19-17(39-23)8-10-30-21(19)29)22(35-26(38)9-7-14(20(26)36)25(2,3)37)34-24(32-12)31-11-13-15(27)5-4-6-16(13)28/h4-6,8,10,14,20,36-38H,7,9,11H2,1-3H3,(H2,29,30)(H2,31,32,34,35)
• InChIKey: ZHFQCFRNTWORSW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 162.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 123735288) is 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cccc2F)nc(NC2(O)CCC(C(C)(C)O)C2O)c1-c1nc2c(N)nccc2s1.

What is the InChIKey of 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

The InChIKey is ZHFQCFRNTWORSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3S/c1-12-18(23-33-19-17(39-23)8-10-30-21(19)29)22(35-26(38)9-7-14(20(26)36)25(2,3)37)34-24(32-12)31-11-13-15(27)5-4-6-16(13)28/h4-6,8,10,14,20,36-38H,7,9,11H2,1-3H3,(H2,29,30)(H2,31,32,34,35).

What are the key properties of 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 557.63 g/mol, XLogP of 3.57, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 123735288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).