2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide

C20H26FN7O2 — CID 177338735

IUPAC2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)N(C1CCNCC1)COCN2C
InChIInChI=1S/C20H26FN7O2/c1-12-7-14(18(22)29)15(21)8-16(12)25-20-24-9-17-19(26-20)28(11-30-10-27(17)2)13-3-5-23-6-4-13/h7-9,13,23H,3-6,10-11H2,1-2H3,(H2,22,29)(H,24,25,26)
InChIKeyFOZOLMLENXBEIM-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.71
Rot. Bonds4

About 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide

2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide (PubChem CID 177338735) has the molecular formula C20H26FN7O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide
PubChem CID177338735
Molecular FormulaC20H26FN7O2
Molecular Weight415.47 g/mol
Exact Mass415.21
IUPAC Name2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)N(C1CCNCC1)COCN2C
InChIInChI=1S/C20H26FN7O2/c1-12-7-14(18(22)29)15(21)8-16(12)25-20-24-9-17-19(26-20)28(11-30-10-27(17)2)13-3-5-23-6-4-13/h7-9,13,23H,3-6,10-11H2,1-2H3,(H2,22,29)(H,24,25,26)
InChIKeyFOZOLMLENXBEIM-UHFFFAOYSA-N
XLogP1.71
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide with MolForge

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Related Compounds

4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 177338710
2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
CID 177344187
5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
CID 164903225
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide?
The IUPAC name of 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide (CID 177338735) is 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide?
The canonical SMILES for 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)N(C1CCNCC1)COCN2C.
What is the InChIKey of 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide?
The InChIKey is FOZOLMLENXBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O2/c1-12-7-14(18(22)29)15(21)8-16(12)25-20-24-9-17-19(26-20)28(11-30-10-27(17)2)13-3-5-23-6-4-13/h7-9,13,23H,3-6,10-11H2,1-2H3,(H2,22,29)(H,24,25,26).
What are the key properties of 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide?
2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide has a molecular weight of 415.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide is sourced from PubChem (CID 177338735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).