4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate

C89H77Cl5F2N6O12 — CID 158484738

About 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate

4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 158484738) has the molecular formula C89H77Cl5F2N6O12 and a molecular weight of 1637.89 g/mol. Its IUPAC name is 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate
• PubChem CID: 158484738
• Molecular Formula: C89H77Cl5F2N6O12
• Molecular Weight: 1637.89 g/mol
• Exact Mass: 1634.40
• IUPAC Name: 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate
• SMILES: CC1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](C)[C@H]1C.C[C@@H]1[C@H](C)[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c2c(Cl)ncnc21.Fc1c[nH]c2ncnc(Cl)c12.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H26Cl2FN3O3.C27H27ClO3.C24H21ClO6.C6H3ClFN3/c1-18-19(2)31(38-16-25(35)26-29(34)36-17-37-30(26)38)40-27(18)28(22-12-14-24(33)15-13-22)41-32(39)23-10-8-21(9-11-23)20-6-4-3-5-7-20;1-17-18(2)25(30-19(17)3)26(22-13-15-24(28)16-14-22)31-27(29)23-11-9-21(10-12-23)20-7-5-4-6-8-20;25-18-12-10-16(11-13-18)21(22-19(26)20(27)24(29)31-22)30-23(28)17-8-6-15(7-9-17)14-4-2-1-3-5-14;7-5-4-3(8)1-9-6(4)11-2-10-5/h3-19,27-28,31H,1-2H3;4-19,25-26H,1-3H3;1-13,19-22,24,26-27,29H;1-2H,(H,9,10,11)/t18-,19+,27-,28+,31+;17-,18+,19?,25+,26-;19-,20+,21+,22-,24?;/m010./s1
• InChIKey: HHYMOVOJSJGRJV-XIERJKRSSA-N
• XLogP: 20.37
• TPSA: 239.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.89
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate?

The IUPAC name of 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate (CID 158484738) is 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate.

What is the SMILES notation for 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate?

The canonical SMILES for 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate is CC1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](C)[C@H]1C.C[C@@H]1[C@H](C)[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c2c(Cl)ncnc21.Fc1c[nH]c2ncnc(Cl)c12.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate?

The InChIKey is HHYMOVOJSJGRJV-XIERJKRSSA-N. The full InChI is InChI=1S/C32H26Cl2FN3O3.C27H27ClO3.C24H21ClO6.C6H3ClFN3/c1-18-19(2)31(38-16-25(35)26-29(34)36-17-37-30(26)38)40-27(18)28(22-12-14-24(33)15-13-22)41-32(39)23-10-8-21(9-11-23)20-6-4-3-5-7-20;1-17-18(2)25(30-19(17)3)26(22-13-15-24(28)16-14-22)31-27(29)23-11-9-21(10-12-23)20-7-5-4-6-8-20;25-18-12-10-16(11-13-18)21(22-19(26)20(27)24(29)31-22)30-23(28)17-8-6-15(7-9-17)14-4-2-1-3-5-14;7-5-4-3(8)1-9-6(4)11-2-10-5/h3-19,27-28,31H,1-2H3;4-19,25-26H,1-3H3;1-13,19-22,24,26-27,29H;1-2H,(H,9,10,11)/t18-,19+,27-,28+,31+;17-,18+,19?,25+,26-;19-,20+,21+,22-,24?;/m010./s1.

What are the key properties of 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate?

4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 1637.89 g/mol, XLogP of 20.37, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;[(R)-(4-chlorophenyl)-[(2S,3S,4R)-3,4,5-trimethyloxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 158484738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).