(2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide

C25H22ClN7O — CID 27620587

About (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide

(2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide (PubChem CID 27620587) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
• PubChem CID: 27620587
• Molecular Formula: C25H22ClN7O
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.16
• IUPAC Name: (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
• SMILES: CC[C@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccccc1
• InChI: InChI=1S/C25H22ClN7O/c1-3-20(17-8-5-4-6-9-17)25(34)30-22-12-16(2)31-33(22)24-21-14-29-32(23(21)27-15-28-24)19-11-7-10-18(26)13-19/h4-15,20H,3H2,1-2H3,(H,30,34)/t20-/m0/s1
• InChIKey: MUIHXZUHZGJVII-FQEVSTJZSA-N
• XLogP: 5.10
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?

The IUPAC name of (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide (CID 27620587) is (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide.

What is the SMILES notation for (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?

The canonical SMILES for (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccccc1.

What is the InChIKey of (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?

The InChIKey is MUIHXZUHZGJVII-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-3-20(17-8-5-4-6-9-17)25(34)30-22-12-16(2)31-33(22)24-21-14-29-32(23(21)27-15-28-24)19-11-7-10-18(26)13-19/h4-15,20H,3H2,1-2H3,(H,30,34)/t20-/m0/s1.

What are the key properties of (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?

(2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 471.95 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 27620587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).