N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide

C29H34FN9O — CID 175262068

About N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide

N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide (PubChem CID 175262068) has the molecular formula C29H34FN9O and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide
• PubChem CID: 175262068
• Molecular Formula: C29H34FN9O
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.29
• IUPAC Name: N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide
• SMILES: Cc1cc(-c2cc(C(=O)Nc3cc(C(C)(C)F)ccn3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
• InChI: InChI=1S/C29H34FN9O/c1-19-6-7-21(28(40)34-25-16-22(8-9-31-25)29(3,4)30)15-23(19)24-14-20(2)35-39(24)27-17-26(32-18-33-27)36-38-12-10-37(5)11-13-38/h6-9,14-18H,10-13H2,1-5H3,(H,31,34,40)(H,32,33,36)
• InChIKey: HBQXASXYUBEFEX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide?

The IUPAC name of N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide (CID 175262068) is N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide.

What is the SMILES notation for N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide?

The canonical SMILES for N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide is Cc1cc(-c2cc(C(=O)Nc3cc(C(C)(C)F)ccn3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.

What is the InChIKey of N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide?

The InChIKey is HBQXASXYUBEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-19-6-7-21(28(40)34-25-16-22(8-9-31-25)29(3,4)30)15-23(19)24-14-20(2)35-39(24)27-17-26(32-18-33-27)36-38-12-10-37(5)11-13-38/h6-9,14-18H,10-13H2,1-5H3,(H,31,34,40)(H,32,33,36).

What are the key properties of N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide?

N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide has a molecular weight of 543.65 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-4-methyl-3-[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 175262068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).