5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H31N8O2P — CID 118444365

About 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118444365) has the molecular formula C21H31N8O2P and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 118444365
• Molecular Formula: C21H31N8O2P
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.23
• IUPAC Name: 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCN(P(C)(C)=O)C1)CC2
• InChI: InChI=1S/C21H31N8O2P/c1-14-13-31-9-8-28(14)21-25-18(15-10-23-20(22)24-11-15)17-5-7-29(19(17)26-21)16-4-6-27(12-16)32(2,3)30/h10-11,14,16H,4-9,12-13H2,1-3H3,(H2,22,23,24)/t14-,16+/m0/s1
• InChIKey: FLYHUSLIQOCWDB-GOEBONIOSA-N
• XLogP: 1.72
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118444365) is 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCN(P(C)(C)=O)C1)CC2.

What is the InChIKey of 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is FLYHUSLIQOCWDB-GOEBONIOSA-N. The full InChI is InChI=1S/C21H31N8O2P/c1-14-13-31-9-8-28(14)21-25-18(15-10-23-20(22)24-11-15)17-5-7-29(19(17)26-21)16-4-6-27(12-16)32(2,3)30/h10-11,14,16H,4-9,12-13H2,1-3H3,(H2,22,23,24)/t14-,16+/m0/s1.

What are the key properties of 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 458.51 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118444365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).