1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C26H27ClF3N9O — CID 137479135

About 1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 137479135) has the molecular formula C26H27ClF3N9O and a molecular weight of 574.01 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)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-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 137479135
• Molecular Formula: C26H27ClF3N9O
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.20
• IUPAC Name: 1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
• InChI: InChI=1S/C26H27ClF3N9O/c1-37(2)24-22(27)23(32-15-33-24)17-3-4-18-19(12-17)35-25(34-18)36-20-11-16(5-6-31-20)14-38-7-9-39(10-8-38)21(40)13-26(28,29)30/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,31,34,35,36)
• InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
• XLogP: 4.47
• 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	574.01
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)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-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 137479135) is 1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)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-[5-chloro-6-(dimethylamino)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-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl.

What is the InChIKey of 1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is FNGNFKLDKUCGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N9O/c1-37(2)24-22(27)23(32-15-33-24)17-3-4-18-19(12-17)35-25(34-18)36-20-11-16(5-6-31-20)14-38-7-9-39(10-8-38)21(40)13-26(28,29)30/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,31,34,35,36).

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

1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)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 574.01 g/mol, XLogP of 4.47, 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-[5-chloro-6-(dimethylamino)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 137479135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).