7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C30H27FN6O — CID 70921039

About 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 70921039) has the molecular formula C30H27FN6O and a molecular weight of 506.59 g/mol. Its IUPAC name is 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 70921039
• Molecular Formula: C30H27FN6O
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.22
• IUPAC Name: 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4C[C@@H]5C[C@H]4CN5)ccnc23)ccc1C
• InChI: InChI=1S/C30H27FN6O/c1-18-3-4-20(13-27(18)38-2)28-29(19-7-10-32-11-8-19)35-37-25(9-12-33-30(28)37)24-6-5-21(31)14-26(24)36-17-22-15-23(36)16-34-22/h3-14,22-23,34H,15-17H2,1-2H3/t22-,23-/m0/s1
• InChIKey: XEUJUVNHUARYQX-GOTSBHOMSA-N
• XLogP: 5.13
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 70921039) is 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4C[C@@H]5C[C@H]4CN5)ccnc23)ccc1C.

What is the InChIKey of 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is XEUJUVNHUARYQX-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-18-3-4-20(13-27(18)38-2)28-29(19-7-10-32-11-8-19)35-37-25(9-12-33-30(28)37)24-6-5-21(31)14-26(24)36-17-22-15-23(36)16-34-22/h3-14,22-23,34H,15-17H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 506.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-3-(3-methoxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 70921039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).