N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C25H24F3N7O2 — CID 163640948

About N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 163640948) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 163640948
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn([C@@H](C)C(F)(F)F)c5=O)cc4)CC3)nc21
• InChI: InChI=1S/C25H24F3N7O2/c1-14(2)35-21-17(11-31-35)10-30-20(32-21)22(36)33-24(8-9-24)18-6-4-16(5-7-18)19-12-29-13-34(23(19)37)15(3)25(26,27)28/h4-7,10-15H,8-9H2,1-3H3,(H,33,36)/t15-/m0/s1
• InChIKey: IEFCJDGEWBOEHW-HNNXBMFYSA-N
• XLogP: 4.17
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 163640948) is N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn([C@@H](C)C(F)(F)F)c5=O)cc4)CC3)nc21.

What is the InChIKey of N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is IEFCJDGEWBOEHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-14(2)35-21-17(11-31-35)10-30-20(32-21)22(36)33-24(8-9-24)18-6-4-16(5-7-18)19-12-29-13-34(23(19)37)15(3)25(26,27)28/h4-7,10-15H,8-9H2,1-3H3,(H,33,36)/t15-/m0/s1.

What are the key properties of N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163640948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).