3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C29H34F3N9O2 — CID 129261713

IUPAC3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC1C=c2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc2=CC1c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C29H34F3N9O2/c1-19-12-23-24(14-21(19)22-15-26(35-18-34-22)40-8-10-43-11-9-40)37-28(36-23)38-25-13-20(2-3-33-25)17-39-4-6-41(7-5-39)27(42)16-29(30,31)32/h2-3,12-15,18-19,21H,4-11,16-17H2,1H3,(H2,33,36,37,38)
InChIKeyNPMMSRKBZUDZSZ-UHFFFAOYSA-N
MW597.65 g/mol
LogP1.77
Rot. Bonds7

About 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129261713) has the molecular formula C29H34F3N9O2 and a molecular weight of 597.65 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID129261713
Molecular FormulaC29H34F3N9O2
Molecular Weight597.65 g/mol
Exact Mass597.28
IUPAC Name3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC1C=c2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc2=CC1c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C29H34F3N9O2/c1-19-12-23-24(14-21(19)22-15-26(35-18-34-22)40-8-10-43-11-9-40)37-28(36-23)38-25-13-20(2-3-33-25)17-39-4-6-41(7-5-39)27(42)16-29(30,31)32/h2-3,12-15,18-19,21H,4-11,16-17H2,1H3,(H2,33,36,37,38)
InChIKeyNPMMSRKBZUDZSZ-UHFFFAOYSA-N
XLogP1.77
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129261713) is 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CC1C=c2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc2=CC1c1cc(N2CCOCC2)ncn1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is NPMMSRKBZUDZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N9O2/c1-19-12-23-24(14-21(19)22-15-26(35-18-34-22)40-8-10-43-11-9-40)37-28(36-23)38-25-13-20(2-3-33-25)17-39-4-6-41(7-5-39)27(42)16-29(30,31)32/h2-3,12-15,18-19,21H,4-11,16-17H2,1H3,(H2,33,36,37,38).
What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 597.65 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[[2-[[6-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).