4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid

C19H20N6O2 — CID 118788965

About 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid

4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid (PubChem CID 118788965) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid
• PubChem CID: 118788965
• Molecular Formula: C19H20N6O2
• Molecular Weight: 364.41 g/mol
• Exact Mass: 364.16
• IUPAC Name: 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2CCn3nc(CNc4ncccn4)cc3C2)cc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)15-4-2-14(3-5-15)12-24-8-9-25-17(13-24)10-16(23-25)11-22-19-20-6-1-7-21-19/h1-7,10H,8-9,11-13H2,(H,26,27)(H,20,21,22)
• InChIKey: KAYBFHNPFNXDGD-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.41
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid (CID 118788965) is 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCn3nc(CNc4ncccn4)cc3C2)cc1.

What is the InChIKey of 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid?

The InChIKey is KAYBFHNPFNXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c26-18(27)15-4-2-14(3-5-15)12-24-8-9-25-17(13-24)10-16(23-25)11-22-19-20-6-1-7-21-19/h1-7,10H,8-9,11-13H2,(H,26,27)(H,20,21,22).

What are the key properties of 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid?

4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(pyrimidin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 118788965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).