5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

C30H36F2N10O — CID 135181512

IUPAC5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(N7CCN(C)CC7)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C30H36F2N10O/c1-20-18-43-19-27-36-29-23(31)13-22(14-25(29)42(20)27)28-24(32)16-34-30(37-28)35-26-4-3-21(15-33-26)17-39-7-11-41(12-8-39)40-9-5-38(2)6-10-40/h3-4,13-16,20H,5-12,17-19H2,1-2H3,(H,33,34,35,37)
InChIKeyYFBZXGACXOHTKV-UHFFFAOYSA-N
MW590.68 g/mol
LogP3.28
Rot. Bonds6

About 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 135181512) has the molecular formula C30H36F2N10O and a molecular weight of 590.68 g/mol. Its IUPAC name is 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID135181512
Molecular FormulaC30H36F2N10O
Molecular Weight590.68 g/mol
Exact Mass590.30
IUPAC Name5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(N7CCN(C)CC7)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C30H36F2N10O/c1-20-18-43-19-27-36-29-23(31)13-22(14-25(29)42(20)27)28-24(32)16-34-30(37-28)35-26-4-3-21(15-33-26)17-39-7-11-41(12-8-39)40-9-5-38(2)6-10-40/h3-4,13-16,20H,5-12,17-19H2,1-2H3,(H,33,34,35,37)
InChIKeyYFBZXGACXOHTKV-UHFFFAOYSA-N
XLogP3.28
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 135181512) is 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(N7CCN(C)CC7)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is YFBZXGACXOHTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N10O/c1-20-18-43-19-27-36-29-23(31)13-22(14-25(29)42(20)27)28-24(32)16-34-30(37-28)35-26-4-3-21(15-33-26)17-39-7-11-41(12-8-39)40-9-5-38(2)6-10-40/h3-4,13-16,20H,5-12,17-19H2,1-2H3,(H,33,34,35,37).
What are the key properties of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 590.68 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(4-methylpiperazin-1-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 135181512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).