4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol

C20H23N7O2S — CID 135129135

About 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol

4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol (PubChem CID 135129135) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol
• PubChem CID: 135129135
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol
• SMILES: Cc1cc(Nc2nc(OC3CCC(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
• InChI: InChI=1S/C20H23N7O2S/c1-12-9-17(30-25-12)23-20-22-16-7-8-27(13-10-21-26(2)11-13)18(16)19(24-20)29-15-5-3-14(28)4-6-15/h7-11,14-15,28H,3-6H2,1-2H3,(H,22,23,24)
• InChIKey: LQJFFMMWJIUUHE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 102.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol?

The IUPAC name of 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol (CID 135129135) is 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol.

What is the SMILES notation for 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol?

The canonical SMILES for 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol is Cc1cc(Nc2nc(OC3CCC(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.

What is the InChIKey of 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol?

The InChIKey is LQJFFMMWJIUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-12-9-17(30-25-12)23-20-22-16-7-8-27(13-10-21-26(2)11-13)18(16)19(24-20)29-15-5-3-14(28)4-6-15/h7-11,14-15,28H,3-6H2,1-2H3,(H,22,23,24).

What are the key properties of 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol?

4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol has a molecular weight of 425.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 135129135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).