2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol

C29H34F2N8O2 — CID 142381719

IUPAC2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol
SMILESCC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCC(N(C)CCO)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H34F2N8O2/c1-18-16-41-17-26-35-28-22(30)11-20(12-24(28)39(18)26)27-23(31)14-33-29(36-27)34-25-4-3-19(13-32-25)15-38-7-5-21(6-8-38)37(2)9-10-40/h3-4,11-14,18,21,40H,5-10,15-17H2,1-2H3,(H,32,33,34,36)
InChIKeyRFNIQZBMTZHNLO-UHFFFAOYSA-N
MW564.64 g/mol
LogP3.89
Rot. Bonds8

About 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol

2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol (PubChem CID 142381719) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol
PubChem CID142381719
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Name2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol
SMILESCC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCC(N(C)CCO)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H34F2N8O2/c1-18-16-41-17-26-35-28-22(30)11-20(12-24(28)39(18)26)27-23(31)14-33-29(36-27)34-25-4-3-19(13-32-25)15-38-7-5-21(6-8-38)37(2)9-10-40/h3-4,11-14,18,21,40H,5-10,15-17H2,1-2H3,(H,32,33,34,36)
InChIKeyRFNIQZBMTZHNLO-UHFFFAOYSA-N
XLogP3.89
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol?
The IUPAC name of 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol (CID 142381719) is 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol is CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCC(N(C)CCO)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol?
The InChIKey is RFNIQZBMTZHNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-18-16-41-17-26-35-28-22(30)11-20(12-24(28)39(18)26)27-23(31)14-33-29(36-27)34-25-4-3-19(13-32-25)15-38-7-5-21(6-8-38)37(2)9-10-40/h3-4,11-14,18,21,40H,5-10,15-17H2,1-2H3,(H,32,33,34,36).
What are the key properties of 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol?
2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol has a molecular weight of 564.64 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol is sourced from PubChem (CID 142381719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).