(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one

C27H31N7O2 — CID 127038313

About (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one

(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 127038313) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one
• PubChem CID: 127038313
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one
• SMILES: CC(C)C[C@@H](N)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H31N7O2/c1-17(2)14-22(28)27(35)33-13-12-19(15-33)34-26-23(25(29)30-16-31-26)24(32-34)18-8-10-21(11-9-18)36-20-6-4-3-5-7-20/h3-11,16-17,19,22H,12-15,28H2,1-2H3,(H2,29,30,31)/t19-,22-/m1/s1
• InChIKey: MSYOTELEWPZKEC-DENIHFKCSA-N
• XLogP: 4.01
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one?

The IUPAC name of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one (CID 127038313) is (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one.

What is the SMILES notation for (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one?

The canonical SMILES for (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one is CC(C)C[C@@H](N)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one?

The InChIKey is MSYOTELEWPZKEC-DENIHFKCSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17(2)14-22(28)27(35)33-13-12-19(15-33)34-26-23(25(29)30-16-31-26)24(32-34)18-8-10-21(11-9-18)36-20-6-4-3-5-7-20/h3-11,16-17,19,22H,12-15,28H2,1-2H3,(H2,29,30,31)/t19-,22-/m1/s1.

What are the key properties of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one?

(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 485.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 127038313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).