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

C29H31F3N8O2 — CID 129245359

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

1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245359) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-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-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245359
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(OCC6CCC6)ncn5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C29H31F3N8O2/c30-29(31,32)15-27(41)40-10-8-39(9-11-40)16-20-6-7-33-25(12-20)38-28-36-22-5-4-21(13-24(22)37-28)23-14-26(35-18-34-23)42-17-19-2-1-3-19/h4-7,12-14,18-19H,1-3,8-11,15-17H2,(H2,33,36,37,38)
• InChIKey: HEISPJYSLBDXLN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-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-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245359) is 1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-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-(cyclobutylmethoxy)pyrimidin-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-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(OCC6CCC6)ncn5)cc4[nH]3)c2)CC1.

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

The InChIKey is HEISPJYSLBDXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c30-29(31,32)15-27(41)40-10-8-39(9-11-40)16-20-6-7-33-25(12-20)38-28-36-22-5-4-21(13-24(22)37-28)23-14-26(35-18-34-23)42-17-19-2-1-3-19/h4-7,12-14,18-19H,1-3,8-11,15-17H2,(H2,33,36,37,38).

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

1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 580.62 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-[6-(cyclobutylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).