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

C29H31F3N8O3 — CID 129245504

IUPAC1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCOc1c(OCC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C29H31F3N8O3/c1-42-26-25(34-17-35-27(26)43-16-18-2-3-18)20-4-5-21-22(13-20)37-28(36-21)38-23-12-19(6-7-33-23)15-39-8-10-40(11-9-39)24(41)14-29(30,31)32/h4-7,12-13,17-18H,2-3,8-11,14-16H2,1H3,(H2,33,36,37,38)
InChIKeyXDBUZVFWZDKMER-UHFFFAOYSA-N
MW596.61 g/mol
LogP4.55
Rot. Bonds10

About 1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245504) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129245504
Molecular FormulaC29H31F3N8O3
Molecular Weight596.61 g/mol
Exact Mass596.25
IUPAC Name1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCOc1c(OCC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C29H31F3N8O3/c1-42-26-25(34-17-35-27(26)43-16-18-2-3-18)20-4-5-21-22(13-20)37-28(36-21)38-23-12-19(6-7-33-23)15-39-8-10-40(11-9-39)24(41)14-29(30,31)32/h4-7,12-13,17-18H,2-3,8-11,14-16H2,1H3,(H2,33,36,37,38)
InChIKeyXDBUZVFWZDKMER-UHFFFAOYSA-N
XLogP4.55
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245504) is 1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is COc1c(OCC2CC2)ncnc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is XDBUZVFWZDKMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-42-26-25(34-17-35-27(26)43-16-18-2-3-18)20-4-5-21-22(13-20)37-28(36-21)38-23-12-19(6-7-33-23)15-39-8-10-40(11-9-39)24(41)14-29(30,31)32/h4-7,12-13,17-18H,2-3,8-11,14-16H2,1H3,(H2,33,36,37,38).
What are the key properties of 1-[4-[[2-[[6-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 596.61 g/mol, XLogP of 4.55, 10 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-(cyclopropylmethoxy)-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 129245504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).