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

C29H28F3N9O2 — CID 129246026

IUPAC1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1noc(C)c1-c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C29H28F3N9O2/c1-17-27(18(2)43-39-17)24-13-22(34-16-35-24)20-3-4-21-23(12-20)37-28(36-21)38-25-11-19(5-6-33-25)15-40-7-9-41(10-8-40)26(42)14-29(30,31)32/h3-6,11-13,16H,7-10,14-15H2,1-2H3,(H2,33,36,37,38)
InChIKeyUOFGFGXKUYWKLI-UHFFFAOYSA-N
MW591.60 g/mol
LogP5.03
Rot. Bonds7

About 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129246026) has the molecular formula C29H28F3N9O2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129246026
Molecular FormulaC29H28F3N9O2
Molecular Weight591.60 g/mol
Exact Mass591.23
IUPAC Name1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1noc(C)c1-c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C29H28F3N9O2/c1-17-27(18(2)43-39-17)24-13-22(34-16-35-24)20-3-4-21-23(12-20)37-28(36-21)38-25-11-19(5-6-33-25)15-40-7-9-41(10-8-40)26(42)14-29(30,31)32/h3-6,11-13,16H,7-10,14-15H2,1-2H3,(H2,33,36,37,38)
InChIKeyUOFGFGXKUYWKLI-UHFFFAOYSA-N
XLogP5.03
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129246026) is 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1noc(C)c1-c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is UOFGFGXKUYWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O2/c1-17-27(18(2)43-39-17)24-13-22(34-16-35-24)20-3-4-21-23(12-20)37-28(36-21)38-25-11-19(5-6-33-25)15-40-7-9-41(10-8-40)26(42)14-29(30,31)32/h3-6,11-13,16H,7-10,14-15H2,1-2H3,(H2,33,36,37,38).
What are the key properties of 1-[4-[[2-[[6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)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 591.60 g/mol, XLogP of 5.03, 7 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-(3,5-dimethyl-1,2-oxazol-4-yl)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 129246026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).