(2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone

C25H30F2N8O — CID 110096916

About (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone

(2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 110096916) has the molecular formula C25H30F2N8O and a molecular weight of 496.57 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 110096916
• Molecular Formula: C25H30F2N8O
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.25
• IUPAC Name: (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)c4c(F)cccc4F)C3)n2)n[nH]1
• InChI: InChI=1S/C25H30F2N8O/c1-16-12-22(32-31-16)29-21-14-23(34-10-8-33(2)9-11-34)30-20(28-21)13-17-6-7-35(15-17)25(36)24-18(26)4-3-5-19(24)27/h3-5,12,14,17H,6-11,13,15H2,1-2H3,(H2,28,29,30,31,32)
• InChIKey: HAXPXNNORQJOIA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone (CID 110096916) is (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)c4c(F)cccc4F)C3)n2)n[nH]1.

What is the InChIKey of (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is HAXPXNNORQJOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O/c1-16-12-22(32-31-16)29-21-14-23(34-10-8-33(2)9-11-34)30-20(28-21)13-17-6-7-35(15-17)25(36)24-18(26)4-3-5-19(24)27/h3-5,12,14,17H,6-11,13,15H2,1-2H3,(H2,28,29,30,31,32).

What are the key properties of (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone?

(2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 496.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110096916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).