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

C27H30F3N9O2 — CID 129245250

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

1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245250) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-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-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245250
• Molecular Formula: C27H30F3N9O2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.25
• IUPAC Name: 1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: COc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cc(N(C)C)n1
• InChI: InChI=1S/C27H30F3N9O2/c1-37(2)23-14-20(34-26(36-23)41-3)18-4-5-19-21(13-18)33-25(32-19)35-22-12-17(6-7-31-22)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,(H2,31,32,33,35)
• InChIKey: PLUGCDOJPNXIRN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-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-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245250) is 1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-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-[6-(dimethylamino)-2-methoxypyrimidin-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-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is COc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cc(N(C)C)n1.

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

The InChIKey is PLUGCDOJPNXIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-37(2)23-14-20(34-26(36-23)41-3)18-4-5-19-21(13-18)33-25(32-19)35-22-12-17(6-7-31-22)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,(H2,31,32,33,35).

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

1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 569.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-[6-(dimethylamino)-2-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).