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

C31H37F2N9O — CID 135181511

IUPAC5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CCN(C)CC7)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C31H37F2N9O/c1-20-18-43-19-28-37-30-24(32)13-22(14-26(30)42(20)28)29-25(33)16-35-31(38-29)36-27-4-3-21(15-34-27)17-40-9-11-41(12-10-40)23-5-7-39(2)8-6-23/h3-4,13-16,20,23H,5-12,17-19H2,1-2H3,(H,34,35,36,38)
InChIKeyYPFLMTPBAGBXJS-UHFFFAOYSA-N
MW589.70 g/mol
LogP4.21
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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 135181511) has the molecular formula C31H37F2N9O and a molecular weight of 589.70 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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID135181511
Molecular FormulaC31H37F2N9O
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC Name5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CCN(C)CC7)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C31H37F2N9O/c1-20-18-43-19-28-37-30-24(32)13-22(14-26(30)42(20)28)29-25(33)16-35-31(38-29)36-27-4-3-21(15-34-27)17-40-9-11-41(12-10-40)23-5-7-39(2)8-6-23/h3-4,13-16,20,23H,5-12,17-19H2,1-2H3,(H,34,35,36,38)
InChIKeyYPFLMTPBAGBXJS-UHFFFAOYSA-N
XLogP4.21
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 135181511) is 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CCN(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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is YPFLMTPBAGBXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N9O/c1-20-18-43-19-28-37-30-24(32)13-22(14-26(30)42(20)28)29-25(33)16-35-31(38-29)36-27-4-3-21(15-34-27)17-40-9-11-41(12-10-40)23-5-7-39(2)8-6-23/h3-4,13-16,20,23H,5-12,17-19H2,1-2H3,(H,34,35,36,38).
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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 589.70 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 135181511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).