4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine

C28H27ClN6O3 — CID 44579214

About 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine

4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 44579214) has the molecular formula C28H27ClN6O3 and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
• PubChem CID: 44579214
• Molecular Formula: C28H27ClN6O3
• Molecular Weight: 531.02 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1ccc(OC[C@H]2O[C@@H](n3cc(Cn4ccc5c(Cl)ncnc54)nn3)C[C@@H]2Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H27ClN6O3/c1-18-3-7-21(8-4-18)36-16-25-24(37-22-9-5-19(2)6-10-22)13-26(38-25)35-15-20(32-33-35)14-34-12-11-23-27(29)30-17-31-28(23)34/h3-12,15,17,24-26H,13-14,16H2,1-2H3/t24-,25+,26+/m0/s1
• InChIKey: ASQDARSXXYRHKH-JIMJEQGWSA-N
• XLogP: 5.16
• TPSA: 89.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.02
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine (CID 44579214) is 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine is Cc1ccc(OC[C@H]2O[C@@H](n3cc(Cn4ccc5c(Cl)ncnc54)nn3)C[C@@H]2Oc2ccc(C)cc2)cc1.

What is the InChIKey of 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?

The InChIKey is ASQDARSXXYRHKH-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H27ClN6O3/c1-18-3-7-21(8-4-18)36-16-25-24(37-22-9-5-19(2)6-10-22)13-26(38-25)35-15-20(32-33-35)14-34-12-11-23-27(29)30-17-31-28(23)34/h3-12,15,17,24-26H,13-14,16H2,1-2H3/t24-,25+,26+/m0/s1.

What are the key properties of 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine?

4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 531.02 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 44579214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).