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

C28H30F3N9O2 — CID 129245269

IUPAC1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCOc1c(NC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H30F3N9O2/c1-42-25-24(33-16-34-26(25)35-19-3-4-19)18-2-5-20-21(13-18)37-27(36-20)38-22-12-17(6-7-32-22)15-39-8-10-40(11-9-39)23(41)14-28(29,30)31/h2,5-7,12-13,16,19H,3-4,8-11,14-15H2,1H3,(H,33,34,35)(H2,32,36,37,38)
InChIKeyJAIOFJYXFVXYFM-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.34
Rot. Bonds9

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

1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245269) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-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-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129245269
Molecular FormulaC28H30F3N9O2
Molecular Weight581.60 g/mol
Exact Mass581.25
IUPAC Name1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCOc1c(NC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H30F3N9O2/c1-42-25-24(33-16-34-26(25)35-19-3-4-19)18-2-5-20-21(13-18)37-27(36-20)38-22-12-17(6-7-32-22)15-39-8-10-40(11-9-39)23(41)14-28(29,30)31/h2,5-7,12-13,16,19H,3-4,8-11,14-15H2,1H3,(H,33,34,35)(H2,32,36,37,38)
InChIKeyJAIOFJYXFVXYFM-UHFFFAOYSA-N
XLogP4.34
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-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-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245269) is 1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-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-(cyclopropylamino)-5-methoxypyrimidin-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-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is COc1c(NC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is JAIOFJYXFVXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c1-42-25-24(33-16-34-26(25)35-19-3-4-19)18-2-5-20-21(13-18)37-27(36-20)38-22-12-17(6-7-32-22)15-39-8-10-40(11-9-39)23(41)14-28(29,30)31/h2,5-7,12-13,16,19H,3-4,8-11,14-15H2,1H3,(H,33,34,35)(H2,32,36,37,38).
What are the key properties of 1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[[2-[[6-[6-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 581.60 g/mol, XLogP of 4.34, 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-(cyclopropylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).