(2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide

C₂₉H₃₅N₇O₂ — CID 122432605

About (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide

(2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide (PubChem CID 122432605) has the molecular formula C₂₉H₃₅N₇O₂ and a molecular weight of 513.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide
• PubChem CID: 122432605
• Molecular Formula: C₂₉H₃₅N₇O₂
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](N)C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H35N7O2/c1-18(2)16-24(30)29(37)34-20-10-12-21(13-11-20)36-28-25(27(31)32-17-33-28)26(35-36)19-8-14-23(15-9-19)38-22-6-4-3-5-7-22/h3-9,14-15,17-18,20-21,24H,10-13,16,30H2,1-2H3,(H,34,37)(H2,31,32,33)/t20?,21?,24-/m0/s1
• InChIKey: WRXSDAGHMRWWGB-VUNKPPBISA-N
• XLogP: 4.84
• TPSA: 133.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide (CID 122432605) is (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide?

The InChIKey is WRXSDAGHMRWWGB-VUNKPPBISA-N. The full InChI is InChI=1S/C29H35N7O2/c1-18(2)16-24(30)29(37)34-20-10-12-21(13-11-20)36-28-25(27(31)32-17-33-28)26(35-36)19-8-14-23(15-9-19)38-22-6-4-3-5-7-22/h3-9,14-15,17-18,20-21,24H,10-13,16,30H2,1-2H3,(H,34,37)(H2,31,32,33)/t20?,21?,24-/m0/s1.

What are the key properties of (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide?

(2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide has a molecular weight of 513.65 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-methylpentanamide is sourced from PubChem (CID 122432605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122432605 — identifiers, structure, computed properties (public domain)

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