3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C27H29F4N9O — CID 129261900

About 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129261900) has the molecular formula C27H29F4N9O and a molecular weight of 571.58 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129261900
• Molecular Formula: C27H29F4N9O
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.24
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)Nc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1F
• InChI: InChI=1S/C27H29F4N9O/c1-16(2)35-25-23(28)24(33-15-34-25)18-3-4-19-20(12-18)37-26(36-19)38-21-11-17(5-6-32-21)14-39-7-9-40(10-8-39)22(41)13-27(29,30)31/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,33,34,35)(H2,32,36,37,38)
• InChIKey: CHSJNKBKKUPDHB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129261900) is 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CC(C)Nc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1F.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is CHSJNKBKKUPDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N9O/c1-16(2)35-25-23(28)24(33-15-34-25)18-3-4-19-20(12-18)37-26(36-19)38-21-11-17(5-6-32-21)14-39-7-9-40(10-8-39)22(41)13-27(29,30)31/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,33,34,35)(H2,32,36,37,38).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 571.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).