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

C29H32F3N9O2 — CID 129261744

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

1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261744) has the molecular formula C29H32F3N9O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-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-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129261744
• Molecular Formula: C29H32F3N9O2
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.26
• IUPAC Name: 1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CN(CC1CC1)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1O
• InChI: InChI=1S/C29H32F3N9O2/c1-39(15-18-2-3-18)27-26(43)25(34-17-35-27)20-4-5-21-22(13-20)37-28(36-21)38-23-12-19(6-7-33-23)16-40-8-10-41(11-9-40)24(42)14-29(30,31)32/h4-7,12-13,17-18,43H,2-3,8-11,14-16H2,1H3,(H2,33,36,37,38)
• InChIKey: DLYQLVJWAQDNHX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-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-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261744) is 1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-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-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-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-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CN(CC1CC1)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1O.

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

The InChIKey is DLYQLVJWAQDNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O2/c1-39(15-18-2-3-18)27-26(43)25(34-17-35-27)20-4-5-21-22(13-20)37-28(36-21)38-23-12-19(6-7-33-23)16-40-8-10-41(11-9-40)24(42)14-29(30,31)32/h4-7,12-13,17-18,43H,2-3,8-11,14-16H2,1H3,(H2,33,36,37,38).

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

1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 595.63 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).