1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C27H30F3N9O — CID 129245203

About 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245203) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245203
• Molecular Formula: C27H30F3N9O
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.25
• IUPAC Name: 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)nc(N(C)C)n1
• InChI: InChI=1S/C27H30F3N9O/c1-17-12-21(35-26(32-17)37(2)3)19-4-5-20-22(14-19)34-25(33-20)36-23-13-18(6-7-31-23)16-38-8-10-39(11-9-38)24(40)15-27(28,29)30/h4-7,12-14H,8-11,15-16H2,1-3H3,(H2,31,33,34,36)
• InChIKey: KFZMTDDEESADLU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245203) is 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)nc(N(C)C)n1.

What is the InChIKey of 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is KFZMTDDEESADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-17-12-21(35-26(32-17)37(2)3)19-4-5-20-22(14-19)34-25(33-20)36-23-13-18(6-7-31-23)16-38-8-10-39(11-9-38)24(40)15-27(28,29)30/h4-7,12-14H,8-11,15-16H2,1-3H3,(H2,31,33,34,36).

What are the key properties of 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 553.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).