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

C25H26F2N8O — CID 162678198

IUPAC5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESC[C@H]1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C25H26F2N8O/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32)/t15-/m0/s1
InChIKeyOBJNQQWSNUSMIU-HNNXBMFYSA-N
MW492.53 g/mol
LogP3.75
Rot. Bonds4

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

5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 162678198) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID162678198
Molecular FormulaC25H26F2N8O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESC[C@H]1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C25H26F2N8O/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32)/t15-/m0/s1
InChIKeyOBJNQQWSNUSMIU-HNNXBMFYSA-N
XLogP3.75
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 162678198) is 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is C[C@H]1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is OBJNQQWSNUSMIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32)/t15-/m0/s1.
What are the key properties of 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 492.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 162678198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).