[(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate

C25H31N5O5 — CID 57061992

About [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate

[(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate (PubChem CID 57061992) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate
• PubChem CID: 57061992
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate
• SMILES: CCOC(=O)O[C@@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C25H31N5O5/c1-5-34-24(33)35-20-10-16(12-30(20)19(32)11-25(2,3)4)29-13-18(15-6-8-17(31)9-7-15)21-22(26)27-14-28-23(21)29/h6-9,13-14,16,20,31H,5,10-12H2,1-4H3,(H2,26,27,28)/t16-,20+/m0/s1
• InChIKey: YUIVJBKBQONBMX-OXJNMPFZSA-N
• XLogP: 4.09
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate?

The IUPAC name of [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate (CID 57061992) is [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate.

What is the SMILES notation for [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate?

The canonical SMILES for [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate is CCOC(=O)O[C@@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)CC(C)(C)C.

What is the InChIKey of [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate?

The InChIKey is YUIVJBKBQONBMX-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-5-34-24(33)35-20-10-16(12-30(20)19(32)11-25(2,3)4)29-13-18(15-6-8-17(31)9-7-15)21-22(26)27-14-28-23(21)29/h6-9,13-14,16,20,31H,5,10-12H2,1-4H3,(H2,26,27,28)/t16-,20+/m0/s1.

What are the key properties of [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate?

[(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate has a molecular weight of 481.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate is sourced from PubChem (CID 57061992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).